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 2a3f_1_X DATA FIRST_RESID 0 DATA SEQUENCE MDcSTNISPK QGLDKAKYFS GKWYVTHFLD KDPQVTDQYc SSFTPRESDG DATA SEQUENCE TVKEALYHYN ANKKTSFYNI GEGKLESSGL QYTAKYKTVD KKKAVLKEAD DATA SEQUENCE EKNSYTLTVL EADDSSALVH IcLREGSKDL GDLYTVLTHQ KDAEPSAKVK DATA SEQUENCE SAVTQAGLQL SQFVGTKDLG cQYDDQFTSL 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.303 176.300 0.006 0.000 1.140 0 M CA 0.000 55.304 55.300 0.006 0.000 0.988 0 M CB 0.000 32.605 32.600 0.008 0.000 1.302 1 D N 1.997 122.402 120.400 0.008 0.000 2.354 1 D HA 0.339 4.979 4.640 -0.000 0.000 0.247 1 D C -0.049 176.261 176.300 0.017 0.000 1.138 1 D CA -0.111 53.894 54.000 0.009 0.000 0.958 1 D CB 1.169 41.974 40.800 0.009 0.000 1.144 1 D HN 0.585 nan 8.370 nan 0.000 0.458 2 c N 0.531 119.144 118.600 0.021 0.000 2.703 2 c HA 0.173 4.743 4.570 -0.000 0.000 0.411 2 c C 1.279 175.391 174.090 0.037 0.000 1.290 2 c CA -0.384 55.972 56.329 0.046 0.000 2.054 2 c CB 0.256 42.803 42.510 0.061 0.000 2.732 2 c HN 0.530 nan 8.230 nan 0.000 0.650 3 S N 0.724 116.447 115.700 0.038 0.000 2.562 3 S HA 0.123 4.593 4.470 -0.000 0.000 0.281 3 S C 1.276 175.855 174.600 -0.035 0.000 1.333 3 S CA 0.166 58.364 58.200 -0.005 0.000 1.052 3 S CB 0.647 63.833 63.200 -0.022 0.000 0.884 3 S HN 0.948 nan 8.310 nan 0.000 0.506 4 T N 1.599 116.138 114.554 -0.025 0.000 3.148 4 T HA 0.185 4.535 4.350 -0.000 0.000 0.253 4 T C 0.422 175.098 174.700 -0.041 0.000 1.134 4 T CA 0.067 62.150 62.100 -0.029 0.000 1.051 4 T CB -0.335 68.525 68.868 -0.014 0.000 0.959 4 T HN 0.558 nan 8.240 nan 0.000 0.525 5 N N 1.350 120.017 118.700 -0.055 0.000 2.401 5 N HA 0.292 5.032 4.740 -0.000 0.000 0.264 5 N C -0.802 174.661 175.510 -0.078 0.000 1.238 5 N CA -0.285 52.735 53.050 -0.050 0.000 0.889 5 N CB 0.561 39.031 38.487 -0.027 0.000 1.196 5 N HN 0.412 nan 8.380 nan 0.000 0.511 6 I N 1.450 121.939 120.570 -0.136 0.000 2.353 6 I HA 0.296 4.466 4.170 -0.000 0.000 0.293 6 I C 0.546 176.594 176.117 -0.115 0.000 0.992 6 I CA -0.432 60.756 61.300 -0.188 0.000 1.268 6 I CB 0.933 38.667 38.000 -0.444 0.000 1.387 6 I HN -0.044 nan 8.210 nan 0.000 0.478 7 S N 7.269 122.923 115.700 -0.077 0.000 2.564 7 S HA 0.750 5.220 4.470 -0.000 0.000 0.274 7 S C -2.892 171.686 174.600 -0.037 0.000 1.124 7 S CA -1.292 56.879 58.200 -0.048 0.000 0.869 7 S CB 2.370 65.552 63.200 -0.030 0.000 1.105 7 S HN 0.413 nan 8.310 nan 0.000 0.472 8 P HA 0.281 nan 4.420 nan 0.000 0.276 8 P C -0.921 176.369 177.300 -0.017 0.000 1.244 8 P CA -0.567 62.515 63.100 -0.031 0.000 0.801 8 P CB 0.575 32.259 31.700 -0.027 0.000 1.006 9 K N 1.854 122.243 120.400 -0.018 0.000 2.412 9 K HA 0.043 4.363 4.320 -0.000 0.000 0.281 9 K C 0.387 176.990 176.600 0.004 0.000 1.027 9 K CA -0.213 56.070 56.287 -0.006 0.000 0.989 9 K CB 0.255 32.751 32.500 -0.008 0.000 0.935 9 K HN 0.311 nan 8.250 nan 0.000 0.475 10 Q N 1.830 121.636 119.800 0.010 0.000 2.354 10 Q HA 0.165 4.505 4.340 -0.000 0.000 0.244 10 Q C 0.830 176.844 176.000 0.024 0.000 0.969 10 Q CA 0.884 56.698 55.803 0.018 0.000 0.885 10 Q CB 1.448 30.196 28.738 0.017 0.000 1.241 10 Q HN 1.038 nan 8.270 nan 0.000 0.461 11 G N 1.141 109.960 108.800 0.033 0.000 2.179 11 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.260 11 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.260 11 G C 0.153 175.082 174.900 0.047 0.000 0.977 11 G CA -0.104 45.019 45.100 0.038 0.000 0.641 11 G HN 0.454 nan 8.290 nan 0.000 0.533 12 L N 1.205 122.456 121.223 0.047 0.000 2.490 12 L HA 0.229 4.569 4.340 -0.000 0.000 0.274 12 L C 0.585 177.508 176.870 0.088 0.000 1.201 12 L CA -0.239 54.637 54.840 0.060 0.000 0.869 12 L CB 0.527 42.612 42.059 0.043 0.000 1.123 12 L HN 0.205 nan 8.230 nan 0.000 0.484 13 D N 3.261 123.722 120.400 0.102 0.000 2.339 13 D HA -0.001 4.639 4.640 -0.000 0.000 0.256 13 D C 1.099 177.505 176.300 0.177 0.000 1.214 13 D CA -0.175 53.900 54.000 0.126 0.000 0.877 13 D CB 1.003 41.871 40.800 0.114 0.000 1.111 13 D HN 0.495 nan 8.370 nan 0.000 0.478 14 K N 3.251 123.782 120.400 0.220 0.000 2.283 14 K HA -0.090 4.230 4.320 -0.000 0.000 0.202 14 K C 1.514 178.348 176.600 0.391 0.000 1.048 14 K CA 0.901 57.394 56.287 0.343 0.000 0.948 14 K CB -0.016 32.759 32.500 0.459 0.000 0.742 14 K HN 0.261 nan 8.250 nan 0.000 0.458 15 A N 2.314 125.296 122.820 0.271 0.000 1.972 15 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 15 A C 1.813 179.523 177.584 0.210 0.000 1.169 15 A CA 1.249 53.419 52.037 0.221 0.000 0.635 15 A CB -0.237 18.849 19.000 0.142 0.000 0.810 15 A HN 0.257 nan 8.150 nan 0.000 0.446 16 K N -1.894 118.641 120.400 0.225 0.000 2.296 16 K HA -0.044 4.276 4.320 -0.000 0.000 0.200 16 K C 1.689 178.521 176.600 0.387 0.000 1.048 16 K CA 1.067 57.509 56.287 0.257 0.000 0.966 16 K CB -0.250 32.391 32.500 0.235 0.000 0.754 16 K HN 0.684 nan 8.250 nan 0.000 0.466 17 Y N 0.264 120.686 120.300 0.202 0.000 2.262 17 Y HA 0.057 4.607 4.550 -0.000 0.000 0.295 17 Y C 0.586 176.599 175.900 0.189 0.000 1.121 17 Y CA 0.470 58.676 58.100 0.177 0.000 1.144 17 Y CB 0.183 38.531 38.460 -0.186 0.000 1.043 17 Y HN -0.206 nan 8.280 nan 0.000 0.528 18 F N 1.254 121.303 119.950 0.164 0.000 2.660 18 F HA 0.331 4.858 4.527 0.000 0.000 0.342 18 F C 0.254 176.031 175.800 -0.039 0.000 1.195 18 F CA -0.138 57.877 58.000 0.025 0.000 1.300 18 F CB 0.013 39.087 39.000 0.124 0.000 1.616 18 F HN -0.139 nan 8.300 nan 0.000 0.592 19 S N 0.368 116.048 115.700 -0.033 0.000 2.571 19 S HA 0.717 5.187 4.470 -0.000 0.000 0.284 19 S C 0.171 174.535 174.600 -0.393 0.000 1.128 19 S CA 0.107 58.214 58.200 -0.154 0.000 0.970 19 S CB 0.957 64.080 63.200 -0.129 0.000 1.039 19 S HN 0.951 nan 8.310 nan 0.000 0.485 20 G N 4.387 112.959 108.800 -0.380 0.000 2.575 20 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.267 20 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.267 20 G C -0.581 174.031 174.900 -0.479 0.000 1.264 20 G CA 0.502 45.315 45.100 -0.477 0.000 0.935 20 G HN 1.283 nan 8.290 nan 0.000 0.568 21 K N -1.315 118.791 120.400 -0.490 0.000 2.318 21 K HA 0.687 5.007 4.320 -0.000 0.000 0.249 21 K C -1.307 174.945 176.600 -0.580 0.000 0.942 21 K CA -1.163 54.827 56.287 -0.495 0.000 0.808 21 K CB 1.874 34.143 32.500 -0.385 0.000 1.189 21 K HN 0.573 nan 8.250 nan 0.000 0.428 22 W N 1.309 122.303 121.300 -0.509 0.000 2.606 22 W HA 0.403 5.063 4.660 -0.000 0.000 0.332 22 W C -0.957 175.282 176.519 -0.467 0.000 1.052 22 W CA -0.759 56.297 57.345 -0.482 0.000 1.223 22 W CB 1.271 30.300 29.460 -0.717 0.000 1.383 22 W HN 0.434 nan 8.180 nan 0.000 0.524 23 Y N 1.199 121.615 120.300 0.192 0.000 2.393 23 Y HA 0.447 4.997 4.550 0.000 0.000 0.341 23 Y C 0.170 176.203 175.900 0.221 0.000 0.988 23 Y CA -1.301 56.889 58.100 0.151 0.000 1.078 23 Y CB 1.204 39.661 38.460 -0.003 0.000 1.203 23 Y HN -0.040 nan 8.280 nan 0.000 0.453 24 V N 3.047 123.201 119.914 0.399 0.000 2.415 24 V HA 0.004 4.124 4.120 -0.000 0.000 0.267 24 V C 0.898 177.184 176.094 0.319 0.000 1.042 24 V CA 0.618 63.121 62.300 0.339 0.000 1.000 24 V CB 0.395 32.396 31.823 0.296 0.000 1.015 24 V HN 1.082 nan 8.190 nan 0.000 0.478 25 T N 1.124 115.832 114.554 0.258 0.000 3.051 25 T HA 0.129 4.479 4.350 -0.000 0.000 0.255 25 T C 0.425 175.020 174.700 -0.174 0.000 1.085 25 T CA 0.436 62.579 62.100 0.072 0.000 1.109 25 T CB -0.005 68.919 68.868 0.094 0.000 0.921 25 T HN 0.687 nan 8.240 nan 0.000 0.488 26 H N 0.299 119.517 119.070 0.248 0.000 3.029 26 H HA 0.554 5.110 4.556 -0.000 0.000 0.358 26 H C -1.396 174.244 175.328 0.519 0.000 1.129 26 H CA -1.313 54.900 56.048 0.275 0.000 1.230 26 H CB 1.410 31.244 29.762 0.119 0.000 1.827 26 H HN 0.362 nan 8.280 nan 0.000 0.530 27 F N 1.328 121.571 119.950 0.488 0.000 2.588 27 F HA 0.715 5.242 4.527 0.000 0.000 0.310 27 F C -2.191 173.591 175.800 -0.031 0.000 1.082 27 F CA -1.315 56.863 58.000 0.297 0.000 0.929 27 F CB 1.391 40.479 39.000 0.146 0.000 1.254 27 F HN 0.369 nan 8.300 nan 0.000 0.455 28 L N 3.425 124.547 121.223 -0.169 0.000 2.406 28 L HA 0.465 4.805 4.340 -0.000 0.000 0.272 28 L C -1.489 175.386 176.870 0.007 0.000 0.980 28 L CA -0.499 54.105 54.840 -0.393 0.000 0.831 28 L CB 1.280 42.648 42.059 -1.152 0.000 1.253 28 L HN 0.892 nan 8.230 nan 0.000 0.406 29 D N 4.072 124.530 120.400 0.096 0.000 2.344 29 D HA 0.184 4.824 4.640 -0.000 0.000 0.239 29 D C 0.401 176.729 176.300 0.046 0.000 1.064 29 D CA -0.346 53.709 54.000 0.091 0.000 0.829 29 D CB 1.587 42.472 40.800 0.143 0.000 1.129 29 D HN 0.392 nan 8.370 nan 0.000 0.506 30 K N 1.839 122.266 120.400 0.045 0.000 2.439 30 K HA -0.051 4.269 4.320 -0.000 0.000 0.197 30 K C 0.213 176.830 176.600 0.028 0.000 1.041 30 K CA 0.310 56.622 56.287 0.042 0.000 0.970 30 K CB 0.099 32.643 32.500 0.073 0.000 0.773 30 K HN 0.438 nan 8.250 nan 0.000 0.479 31 D N 1.748 122.162 120.400 0.024 0.000 2.339 31 D HA 0.058 4.698 4.640 -0.000 0.000 0.241 31 D C -1.699 174.616 176.300 0.024 0.000 1.183 31 D CA -2.163 51.848 54.000 0.018 0.000 0.859 31 D CB 1.448 42.254 40.800 0.009 0.000 1.067 31 D HN -0.061 nan 8.370 nan 0.000 0.484 32 P HA -0.070 nan 4.420 nan 0.000 0.241 32 P C 0.978 178.291 177.300 0.021 0.000 1.191 32 P CA 0.435 63.548 63.100 0.021 0.000 0.771 32 P CB 0.353 32.062 31.700 0.014 0.000 0.929 33 Q N 0.836 120.646 119.800 0.018 0.000 2.472 33 Q HA 0.043 4.383 4.340 -0.000 0.000 0.208 33 Q C 0.701 176.713 176.000 0.021 0.000 0.958 33 Q CA 0.012 55.824 55.803 0.015 0.000 0.932 33 Q CB -0.042 28.701 28.738 0.008 0.000 1.007 33 Q HN 0.148 nan 8.270 nan 0.000 0.508 34 V N -1.130 118.803 119.914 0.032 0.000 2.775 34 V HA 0.231 4.351 4.120 -0.000 0.000 0.299 34 V C 0.783 176.910 176.094 0.054 0.000 1.062 34 V CA 0.386 62.715 62.300 0.048 0.000 1.063 34 V CB 1.374 33.239 31.823 0.070 0.000 0.994 34 V HN 0.292 nan 8.190 nan 0.000 0.483 35 T N -0.186 114.399 114.554 0.051 0.000 3.085 35 T HA 0.194 4.544 4.350 -0.000 0.000 0.241 35 T C 0.396 175.124 174.700 0.047 0.000 0.988 35 T CA 0.103 62.227 62.100 0.039 0.000 1.117 35 T CB -0.221 68.655 68.868 0.014 0.000 0.978 35 T HN 0.669 nan 8.240 nan 0.000 0.454 36 D N 2.739 123.164 120.400 0.043 0.000 2.414 36 D HA 0.295 4.934 4.640 -0.000 0.000 0.242 36 D C -0.097 176.236 176.300 0.055 0.000 1.129 36 D CA 0.291 54.275 54.000 -0.026 0.000 0.885 36 D CB 0.680 41.413 40.800 -0.111 0.000 1.198 36 D HN 0.506 nan 8.370 nan 0.000 0.437 37 Q N 1.003 120.781 119.800 -0.036 0.000 2.309 37 Q HA 0.490 4.830 4.340 -0.000 0.000 0.264 37 Q C -0.986 174.937 176.000 -0.129 0.000 1.008 37 Q CA -0.775 55.112 55.803 0.141 0.000 0.853 37 Q CB 1.760 30.651 28.738 0.256 0.000 1.314 37 Q HN 0.405 nan 8.270 nan 0.000 0.448 38 Y N -0.391 119.861 120.300 -0.080 0.000 2.562 38 Y HA 0.451 5.001 4.550 0.000 0.000 0.343 38 Y C -0.299 175.572 175.900 -0.049 0.000 1.025 38 Y CA -0.836 57.179 58.100 -0.141 0.000 1.082 38 Y CB 1.594 39.908 38.460 -0.244 0.000 1.264 38 Y HN 0.618 nan 8.280 nan 0.000 0.478 39 c N 0.907 119.592 118.600 0.143 0.000 2.397 39 c HA 0.820 5.390 4.570 -0.000 0.000 0.343 39 c C 0.067 174.194 174.090 0.062 0.000 1.188 39 c CA -0.690 55.723 56.329 0.140 0.000 1.992 39 c CB 1.168 43.692 42.510 0.024 0.000 2.358 39 c HN 0.764 nan 8.230 nan 0.000 0.518 40 S N 0.858 116.656 115.700 0.165 0.000 2.541 40 S HA 0.857 5.327 4.470 -0.000 0.000 0.271 40 S C -0.885 173.935 174.600 0.366 0.000 1.133 40 S CA -0.287 57.948 58.200 0.058 0.000 0.876 40 S CB 1.492 64.500 63.200 -0.320 0.000 1.105 40 S HN 1.186 nan 8.310 nan 0.000 0.470 41 S N 2.423 118.350 115.700 0.377 0.000 2.541 41 S HA 0.924 5.394 4.470 -0.000 0.000 0.271 41 S C -1.127 173.693 174.600 0.368 0.000 1.133 41 S CA -0.783 57.565 58.200 0.246 0.000 0.876 41 S CB 1.391 64.583 63.200 -0.014 0.000 1.105 41 S HN 1.391 nan 8.310 nan 0.000 0.470 42 F N -1.767 118.217 119.950 0.058 0.000 2.693 42 F HA 0.826 5.353 4.527 -0.000 0.000 0.309 42 F C -1.291 174.570 175.800 0.102 0.000 1.129 42 F CA -0.831 57.251 58.000 0.136 0.000 0.948 42 F CB 1.301 40.402 39.000 0.168 0.000 1.315 42 F HN 0.489 nan 8.300 nan 0.000 0.447 43 T N 3.577 118.226 114.554 0.158 0.000 2.991 43 T HA 0.456 4.806 4.350 -0.000 0.000 0.347 43 T C -3.033 171.753 174.700 0.143 0.000 1.122 43 T CA -1.078 61.013 62.100 -0.015 0.000 1.062 43 T CB 1.303 70.142 68.868 -0.048 0.000 1.043 43 T HN 0.469 nan 8.240 nan 0.000 0.491 44 P HA 0.571 nan 4.420 nan 0.000 0.292 44 P C -0.797 176.686 177.300 0.305 0.000 1.283 44 P CA -0.901 62.420 63.100 0.368 0.000 0.835 44 P CB 1.400 33.414 31.700 0.523 0.000 1.017 45 R N 1.478 122.117 120.500 0.232 0.000 2.771 45 R HA 0.577 4.917 4.340 -0.000 0.000 0.274 45 R C -0.458 175.701 176.300 -0.234 0.000 0.987 45 R CA -0.645 55.486 56.100 0.050 0.000 0.908 45 R CB 2.401 32.699 30.300 -0.003 0.000 1.213 45 R HN 0.551 nan 8.270 nan 0.000 0.468 46 E N 0.960 120.938 120.200 -0.370 0.000 2.308 46 E HA 0.329 4.679 4.350 -0.000 0.000 0.275 46 E C -1.697 174.741 176.600 -0.271 0.000 0.890 46 E CA -0.221 55.846 56.400 -0.555 0.000 0.754 46 E CB 2.363 31.350 29.700 -1.188 0.000 1.207 46 E HN 0.453 nan 8.360 nan 0.000 0.426 47 S N 3.707 119.282 115.700 -0.209 0.000 2.736 47 S HA 0.287 4.757 4.470 -0.000 0.000 0.285 47 S C -0.730 173.810 174.600 -0.099 0.000 1.163 47 S CA -0.220 57.908 58.200 -0.120 0.000 1.025 47 S CB 0.655 63.803 63.200 -0.087 0.000 1.030 47 S HN 0.662 nan 8.310 nan 0.000 0.486 48 D N 3.570 123.927 120.400 -0.072 0.000 2.708 48 D HA -0.158 4.482 4.640 -0.000 0.000 0.236 48 D C 1.055 177.325 176.300 -0.052 0.000 1.146 48 D CA 2.684 56.656 54.000 -0.047 0.000 0.662 48 D CB -1.262 39.517 40.800 -0.035 0.000 1.059 48 D HN 1.638 nan 8.370 nan 0.000 0.428 49 G N -1.752 107.005 108.800 -0.072 0.000 2.195 49 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.246 49 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.246 49 G C 0.505 175.352 174.900 -0.088 0.000 0.984 49 G CA 0.472 45.536 45.100 -0.060 0.000 0.633 49 G HN 0.699 nan 8.290 nan 0.000 0.525 50 T N 0.925 115.408 114.554 -0.119 0.000 2.795 50 T HA 0.596 4.946 4.350 -0.000 0.000 0.282 50 T C 0.034 174.604 174.700 -0.216 0.000 0.980 50 T CA -0.292 61.732 62.100 -0.126 0.000 1.012 50 T CB 2.515 71.332 68.868 -0.085 0.000 0.936 50 T HN 0.456 nan 8.240 nan 0.000 0.457 51 V N 3.872 123.644 119.914 -0.238 0.000 2.459 51 V HA 0.607 4.727 4.120 -0.000 0.000 0.295 51 V C -0.008 175.996 176.094 -0.149 0.000 1.029 51 V CA -0.735 61.371 62.300 -0.324 0.000 0.874 51 V CB 1.693 33.165 31.823 -0.585 0.000 0.985 51 V HN 0.740 nan 8.190 nan 0.000 0.438 52 K N 4.034 124.391 120.400 -0.072 0.000 2.468 52 K HA 0.635 4.955 4.320 -0.000 0.000 0.252 52 K C -1.146 175.529 176.600 0.124 0.000 0.932 52 K CA -0.550 55.759 56.287 0.038 0.000 0.794 52 K CB 2.092 34.603 32.500 0.019 0.000 1.241 52 K HN 0.952 nan 8.250 nan 0.000 0.428 53 E N 2.248 122.577 120.200 0.216 0.000 2.331 53 E HA 0.587 4.937 4.350 -0.000 0.000 0.275 53 E C -1.624 175.158 176.600 0.303 0.000 0.895 53 E CA -1.300 55.282 56.400 0.304 0.000 0.753 53 E CB 1.899 31.887 29.700 0.479 0.000 1.216 53 E HN 0.483 nan 8.360 nan 0.000 0.434 54 A N 3.050 126.031 122.820 0.269 0.000 2.276 54 A HA 0.575 4.895 4.320 -0.000 0.000 0.316 54 A C -1.082 176.814 177.584 0.521 0.000 1.229 54 A CA -0.681 51.529 52.037 0.289 0.000 0.851 54 A CB 0.687 19.640 19.000 -0.078 0.000 1.165 54 A HN 0.481 nan 8.150 nan 0.000 0.513 55 L N 2.625 124.231 121.223 0.638 0.000 2.362 55 L HA 0.757 5.097 4.340 -0.000 0.000 0.271 55 L C -1.280 175.847 176.870 0.430 0.000 1.002 55 L CA -0.672 54.452 54.840 0.474 0.000 0.818 55 L CB 1.758 43.961 42.059 0.240 0.000 1.298 55 L HN 0.654 nan 8.230 nan 0.000 0.420 56 Y N 2.923 123.267 120.300 0.073 0.000 2.442 56 Y HA 0.668 5.218 4.550 -0.000 0.000 0.344 56 Y C -1.378 174.320 175.900 -0.338 0.000 0.976 56 Y CA -0.480 57.477 58.100 -0.239 0.000 1.040 56 Y CB 1.383 39.752 38.460 -0.153 0.000 1.228 56 Y HN 0.794 nan 8.280 nan 0.000 0.451 57 H N 4.302 122.559 119.070 -1.355 0.000 2.637 57 H HA 0.387 4.943 4.556 -0.000 0.000 0.363 57 H C -1.957 172.576 175.328 -1.324 0.000 1.131 57 H CA -0.726 54.592 56.048 -1.216 0.000 1.183 57 H CB 1.734 30.586 29.762 -1.516 0.000 1.637 57 H HN 0.639 nan 8.280 nan 0.000 0.531 58 Y N 2.513 122.401 120.300 -0.687 0.000 2.326 58 Y HA 0.269 4.819 4.550 -0.000 0.000 0.329 58 Y C -0.767 174.954 175.900 -0.298 0.000 0.973 58 Y CA -0.974 56.840 58.100 -0.477 0.000 1.162 58 Y CB 1.030 39.280 38.460 -0.350 0.000 1.147 58 Y HN 0.616 nan 8.280 nan 0.000 0.456 59 N N 4.697 122.891 118.700 -0.843 0.000 2.402 59 N HA 0.149 4.889 4.740 -0.000 0.000 0.252 59 N C 0.540 175.422 175.510 -1.046 0.000 1.118 59 N CA 0.725 53.132 53.050 -1.072 0.000 0.945 59 N CB 1.551 39.581 38.487 -0.762 0.000 1.147 59 N HN 0.931 nan 8.380 nan 0.000 0.495 60 A N 4.223 126.627 122.820 -0.693 0.000 2.067 60 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 60 A C 1.689 179.114 177.584 -0.264 0.000 1.158 60 A CA 1.108 52.944 52.037 -0.336 0.000 0.661 60 A CB -0.113 18.869 19.000 -0.030 0.000 0.801 60 A HN 0.715 nan 8.150 nan 0.000 0.452 61 N N -0.327 118.189 118.700 -0.307 0.000 2.251 61 N HA 0.002 4.742 4.740 -0.000 0.000 0.181 61 N C 1.472 176.870 175.510 -0.187 0.000 1.019 61 N CA 1.065 54.001 53.050 -0.190 0.000 0.862 61 N CB -0.026 38.365 38.487 -0.159 0.000 0.992 61 N HN 0.385 nan 8.380 nan 0.000 0.429 62 K N 0.656 120.899 120.400 -0.261 0.000 2.379 62 K HA 0.165 4.485 4.320 -0.000 0.000 0.194 62 K C -0.370 176.108 176.600 -0.204 0.000 1.031 62 K CA 0.174 56.341 56.287 -0.201 0.000 1.037 62 K CB 0.427 32.815 32.500 -0.187 0.000 0.824 62 K HN 0.076 nan 8.250 nan 0.000 0.516 63 K N 1.627 121.832 120.400 -0.324 0.000 3.125 63 K HA -0.152 4.168 4.320 -0.000 0.000 0.268 63 K C -0.393 176.085 176.600 -0.203 0.000 1.078 63 K CA 0.929 57.054 56.287 -0.270 0.000 0.775 63 K CB -2.155 30.331 32.500 -0.022 0.000 1.253 63 K HN 0.445 nan 8.250 nan 0.000 0.486 64 T N -2.792 111.537 114.554 -0.376 0.000 2.887 64 T HA 0.745 5.095 4.350 -0.000 0.000 0.292 64 T C -0.224 174.371 174.700 -0.176 0.000 1.087 64 T CA -0.286 61.727 62.100 -0.145 0.000 1.009 64 T CB 2.382 71.201 68.868 -0.082 0.000 1.203 64 T HN 0.257 nan 8.240 nan 0.000 0.518 65 S N 0.276 115.961 115.700 -0.026 0.000 2.618 65 S HA 0.912 5.382 4.470 -0.000 0.000 0.277 65 S C -1.202 173.351 174.600 -0.079 0.000 1.138 65 S CA -1.076 57.012 58.200 -0.186 0.000 0.844 65 S CB 1.468 64.576 63.200 -0.152 0.000 1.127 65 S HN 1.303 nan 8.310 nan 0.000 0.474 66 F N -1.639 118.068 119.950 -0.406 0.000 2.645 66 F HA 0.857 5.384 4.527 -0.000 0.000 0.310 66 F C -2.137 173.429 175.800 -0.391 0.000 1.102 66 F CA -1.454 56.395 58.000 -0.252 0.000 0.952 66 F CB 0.774 39.693 39.000 -0.136 0.000 1.326 66 F HN 0.593 nan 8.300 nan 0.000 0.456 67 Y N 0.681 121.049 120.300 0.114 0.000 2.499 67 Y HA 0.658 5.208 4.550 -0.000 0.000 0.347 67 Y C -0.794 175.242 175.900 0.226 0.000 0.987 67 Y CA -0.990 57.114 58.100 0.008 0.000 1.044 67 Y CB 2.389 40.719 38.460 -0.217 0.000 1.245 67 Y HN 0.718 nan 8.280 nan 0.000 0.461 68 N N 1.392 120.365 118.700 0.454 0.000 2.525 68 N HA 0.655 5.395 4.740 -0.000 0.000 0.270 68 N C -2.004 173.787 175.510 0.468 0.000 1.321 68 N CA -0.741 52.565 53.050 0.427 0.000 0.797 68 N CB 2.213 40.907 38.487 0.346 0.000 1.529 68 N HN 0.315 nan 8.380 nan 0.000 0.491 69 I N 0.909 121.716 120.570 0.395 0.000 2.447 69 I HA 0.512 4.682 4.170 -0.000 0.000 0.287 69 I C 0.190 176.518 176.117 0.353 0.000 1.023 69 I CA -0.446 61.057 61.300 0.338 0.000 1.083 69 I CB 1.020 39.170 38.000 0.250 0.000 1.245 69 I HN 0.599 nan 8.210 nan 0.000 0.434 70 G N 4.314 113.338 108.800 0.374 0.000 2.417 70 G HA2 0.655 4.615 3.960 -0.000 0.000 0.334 70 G HA3 0.655 4.615 3.960 -0.000 0.000 0.334 70 G C -1.089 173.954 174.900 0.238 0.000 1.150 70 G CA -0.314 45.025 45.100 0.397 0.000 0.923 70 G HN 0.627 nan 8.290 nan 0.000 0.485 71 E N -0.054 120.235 120.200 0.149 0.000 2.321 71 E HA 0.627 4.977 4.350 -0.000 0.000 0.278 71 E C -0.213 176.404 176.600 0.027 0.000 0.902 71 E CA -0.662 55.778 56.400 0.066 0.000 0.758 71 E CB 2.034 31.765 29.700 0.052 0.000 1.213 71 E HN 0.906 nan 8.360 nan 0.000 0.426 72 G N 2.528 111.325 108.800 -0.006 0.000 2.561 72 G HA2 0.346 4.306 3.960 -0.000 0.000 0.310 72 G HA3 0.346 4.306 3.960 -0.000 0.000 0.310 72 G C -1.536 173.355 174.900 -0.015 0.000 1.292 72 G CA -0.755 44.350 45.100 0.009 0.000 0.811 72 G HN 0.295 nan 8.290 nan 0.000 0.482 73 K N 0.476 120.893 120.400 0.028 0.000 2.221 73 K HA 0.459 4.779 4.320 -0.000 0.000 0.258 73 K C -0.291 176.359 176.600 0.083 0.000 0.944 73 K CA -0.682 55.618 56.287 0.021 0.000 0.823 73 K CB 2.552 35.064 32.500 0.021 0.000 1.113 73 K HN 0.332 nan 8.250 nan 0.000 0.431 74 L N 3.226 124.490 121.223 0.068 0.000 2.490 74 L HA -0.017 4.323 4.340 -0.000 0.000 0.274 74 L C 1.022 177.961 176.870 0.115 0.000 1.201 74 L CA 0.248 55.173 54.840 0.142 0.000 0.869 74 L CB 0.184 42.315 42.059 0.119 0.000 1.123 74 L HN 0.403 nan 8.230 nan 0.000 0.484 75 E N 1.385 121.663 120.200 0.130 0.000 2.408 75 E HA -0.009 4.341 4.350 -0.000 0.000 0.259 75 E C 1.000 177.644 176.600 0.073 0.000 1.110 75 E CA 0.246 56.697 56.400 0.085 0.000 0.929 75 E CB 0.945 30.689 29.700 0.073 0.000 0.971 75 E HN 0.670 nan 8.360 nan 0.000 0.438 76 S N 0.121 115.852 115.700 0.052 0.000 2.461 76 S HA -0.096 4.374 4.470 -0.000 0.000 0.228 76 S C 1.494 176.122 174.600 0.046 0.000 1.005 76 S CA 1.013 59.241 58.200 0.046 0.000 0.942 76 S CB -0.009 63.211 63.200 0.033 0.000 0.776 76 S HN 0.387 nan 8.310 nan 0.000 0.514 77 S N 0.188 115.915 115.700 0.044 0.000 2.492 77 S HA 0.610 5.080 4.470 -0.000 0.000 0.218 77 S C 0.954 175.576 174.600 0.037 0.000 1.016 77 S CA 0.019 58.240 58.200 0.035 0.000 0.916 77 S CB 0.238 63.454 63.200 0.026 0.000 0.791 77 S HN 0.922 nan 8.310 nan 0.000 0.513 78 G N 0.699 109.528 108.800 0.049 0.000 2.341 78 G HA2 0.419 4.379 3.960 -0.000 0.000 0.299 78 G HA3 0.419 4.379 3.960 -0.000 0.000 0.299 78 G C -2.008 172.938 174.900 0.076 0.000 1.274 78 G CA -0.951 44.180 45.100 0.052 0.000 0.853 78 G HN 0.166 nan 8.290 nan 0.000 0.493 79 L N 1.515 122.775 121.223 0.061 0.000 2.448 79 L HA 0.614 4.954 4.340 -0.000 0.000 0.278 79 L C 0.230 177.123 176.870 0.039 0.000 1.201 79 L CA 0.272 55.160 54.840 0.080 0.000 1.036 79 L CB -0.606 41.456 42.059 0.004 0.000 1.325 79 L HN 0.649 nan 8.230 nan 0.000 0.441 80 Q N 4.019 123.904 119.800 0.141 0.000 2.403 80 Q HA 0.461 4.801 4.340 -0.000 0.000 0.267 80 Q C -2.068 174.055 176.000 0.204 0.000 0.991 80 Q CA -0.768 55.066 55.803 0.052 0.000 0.906 80 Q CB 1.941 30.683 28.738 0.006 0.000 1.422 80 Q HN 0.482 nan 8.270 nan 0.000 0.400 81 Y N -1.588 118.754 120.300 0.069 0.000 2.581 81 Y HA 0.691 5.241 4.550 -0.000 0.000 0.337 81 Y C -1.259 174.641 175.900 -0.000 0.000 1.108 81 Y CA -0.972 57.161 58.100 0.056 0.000 1.033 81 Y CB 1.828 40.354 38.460 0.110 0.000 1.318 81 Y HN 0.321 nan 8.280 nan 0.000 0.459 82 T N 2.613 117.231 114.554 0.108 0.000 2.758 82 T HA 0.785 5.135 4.350 -0.000 0.000 0.285 82 T C -0.390 174.294 174.700 -0.027 0.000 0.981 82 T CA -0.398 61.691 62.100 -0.018 0.000 0.965 82 T CB 0.899 69.761 68.868 -0.010 0.000 0.927 82 T HN 0.927 nan 8.240 nan 0.000 0.448 83 A N 3.805 126.482 122.820 -0.238 0.000 2.337 83 A HA 0.733 5.053 4.320 -0.000 0.000 0.329 83 A C 0.065 177.546 177.584 -0.171 0.000 1.146 83 A CA -1.007 50.878 52.037 -0.253 0.000 0.800 83 A CB 0.817 19.513 19.000 -0.507 0.000 1.220 83 A HN 0.846 nan 8.150 nan 0.000 0.472 84 K N 0.611 120.994 120.400 -0.029 0.000 2.098 84 K HA 0.665 4.985 4.320 -0.000 0.000 0.261 84 K C -1.264 175.429 176.600 0.155 0.000 0.987 84 K CA -0.397 55.897 56.287 0.010 0.000 0.916 84 K CB 0.978 33.452 32.500 -0.043 0.000 1.039 84 K HN 0.761 nan 8.250 nan 0.000 0.455 85 Y N -1.221 119.145 120.300 0.111 0.000 2.457 85 Y HA 0.416 4.966 4.550 0.000 0.000 0.343 85 Y C -1.054 174.927 175.900 0.136 0.000 0.994 85 Y CA -1.326 56.883 58.100 0.180 0.000 1.031 85 Y CB 1.484 40.130 38.460 0.310 0.000 1.246 85 Y HN 0.703 nan 8.280 nan 0.000 0.449 86 K N 0.974 121.528 120.400 0.256 0.000 2.139 86 K HA 0.746 5.066 4.320 -0.000 0.000 0.243 86 K C -1.047 175.723 176.600 0.284 0.000 0.983 86 K CA -0.795 55.607 56.287 0.193 0.000 0.890 86 K CB 1.700 34.280 32.500 0.133 0.000 1.090 86 K HN 0.685 nan 8.250 nan 0.000 0.445 87 T N 1.294 115.978 114.554 0.217 0.000 2.767 87 T HA 0.401 4.751 4.350 -0.000 0.000 0.284 87 T C -0.202 174.621 174.700 0.205 0.000 0.973 87 T CA -0.779 61.459 62.100 0.231 0.000 0.996 87 T CB 1.069 70.038 68.868 0.169 0.000 0.927 87 T HN 0.550 nan 8.240 nan 0.000 0.456 88 V N 0.357 120.423 119.914 0.253 0.000 3.141 88 V HA 0.855 4.975 4.120 -0.000 0.000 0.312 88 V C -0.626 175.576 176.094 0.180 0.000 1.157 88 V CA -1.334 61.094 62.300 0.213 0.000 1.041 88 V CB 2.087 34.068 31.823 0.264 0.000 1.071 88 V HN 0.796 nan 8.190 nan 0.000 0.441 89 D N 0.889 121.335 120.400 0.076 0.000 2.511 89 D HA 0.229 4.869 4.640 -0.000 0.000 0.276 89 D C 0.987 177.070 176.300 -0.362 0.000 1.220 89 D CA -0.171 53.793 54.000 -0.059 0.000 1.077 89 D CB 0.722 41.516 40.800 -0.011 0.000 1.126 89 D HN 0.820 nan 8.370 nan 0.000 0.583 90 K N -0.692 119.349 120.400 -0.600 0.000 2.442 90 K HA -0.097 4.223 4.320 -0.000 0.000 0.198 90 K C 0.509 177.027 176.600 -0.137 0.000 1.042 90 K CA 0.767 56.565 56.287 -0.814 0.000 0.958 90 K CB -0.143 32.057 32.500 -0.500 0.000 0.766 90 K HN 0.155 nan 8.250 nan 0.000 0.474 91 K N 0.973 121.343 120.400 -0.051 0.000 2.397 91 K HA 0.194 4.514 4.320 -0.000 0.000 0.202 91 K C -0.425 176.207 176.600 0.053 0.000 1.022 91 K CA -0.115 56.187 56.287 0.025 0.000 1.141 91 K CB 0.603 33.109 32.500 0.010 0.000 0.857 91 K HN 0.115 nan 8.250 nan 0.000 0.514 92 K N -1.147 119.319 120.400 0.110 0.000 3.423 92 K HA -0.178 4.142 4.320 -0.000 0.000 0.306 92 K C -0.304 176.351 176.600 0.092 0.000 1.331 92 K CA 0.549 56.920 56.287 0.139 0.000 0.905 92 K CB -2.072 30.461 32.500 0.055 0.000 1.332 92 K HN 0.343 nan 8.250 nan 0.000 0.473 93 A N 1.110 123.970 122.820 0.068 0.000 2.388 93 A HA 0.435 4.755 4.320 -0.000 0.000 0.257 93 A C 0.653 178.283 177.584 0.077 0.000 1.095 93 A CA -0.340 51.732 52.037 0.058 0.000 0.791 93 A CB 0.617 19.641 19.000 0.041 0.000 1.029 93 A HN 0.100 nan 8.150 nan 0.000 0.489 94 V N 4.284 124.241 119.914 0.072 0.000 2.521 94 V HA 0.036 4.156 4.120 -0.000 0.000 0.286 94 V C 1.202 177.337 176.094 0.069 0.000 1.034 94 V CA 0.318 62.666 62.300 0.080 0.000 1.045 94 V CB 0.498 32.361 31.823 0.067 0.000 0.974 94 V HN 0.867 nan 8.190 nan 0.000 0.480 95 L N 3.561 124.833 121.223 0.081 0.000 2.200 95 L HA 0.269 4.609 4.340 -0.000 0.000 0.200 95 L C 0.782 177.684 176.870 0.054 0.000 1.072 95 L CA 0.842 55.722 54.840 0.067 0.000 0.787 95 L CB -0.022 42.085 42.059 0.081 0.000 0.957 95 L HN 0.522 nan 8.230 nan 0.000 0.459 96 K N 0.460 120.897 120.400 0.062 0.000 2.482 96 K HA 0.310 4.630 4.320 -0.000 0.000 0.251 96 K C -0.889 175.736 176.600 0.041 0.000 0.936 96 K CA -0.708 55.603 56.287 0.040 0.000 0.791 96 K CB 2.717 35.236 32.500 0.031 0.000 1.213 96 K HN -0.162 nan 8.250 nan 0.000 0.428 97 E N 0.977 121.189 120.200 0.021 0.000 2.410 97 E HA 0.135 4.485 4.350 -0.000 0.000 0.255 97 E C -0.032 176.557 176.600 -0.020 0.000 1.194 97 E CA -0.135 56.272 56.400 0.012 0.000 0.955 97 E CB 0.624 30.326 29.700 0.003 0.000 0.988 97 E HN 0.690 nan 8.360 nan 0.000 0.461 98 A N 1.585 124.383 122.820 -0.038 0.000 2.511 98 A HA -0.029 4.291 4.320 -0.000 0.000 0.242 98 A C 0.164 177.667 177.584 -0.135 0.000 1.069 98 A CA -0.116 51.848 52.037 -0.121 0.000 0.763 98 A CB 0.055 18.989 19.000 -0.109 0.000 1.001 98 A HN 0.417 nan 8.150 nan 0.000 0.498 99 D N 1.959 122.237 120.400 -0.204 0.000 2.339 99 D HA 0.128 4.768 4.640 -0.000 0.000 0.241 99 D C 0.724 176.929 176.300 -0.158 0.000 1.183 99 D CA -0.257 53.654 54.000 -0.149 0.000 0.859 99 D CB 0.690 41.408 40.800 -0.136 0.000 1.067 99 D HN 0.480 nan 8.370 nan 0.000 0.484 100 E N 2.946 123.086 120.200 -0.100 0.000 2.472 100 E HA -0.138 4.212 4.350 -0.000 0.000 0.200 100 E C 1.252 177.812 176.600 -0.066 0.000 1.046 100 E CA 0.499 56.850 56.400 -0.081 0.000 0.871 100 E CB 0.069 29.738 29.700 -0.052 0.000 0.806 100 E HN 0.665 nan 8.360 nan 0.000 0.533 101 K N 0.373 120.735 120.400 -0.064 0.000 2.444 101 K HA 0.089 4.409 4.320 -0.000 0.000 0.193 101 K C 0.259 176.838 176.600 -0.035 0.000 1.024 101 K CA 0.119 56.381 56.287 -0.042 0.000 1.077 101 K CB 0.034 32.515 32.500 -0.031 0.000 0.833 101 K HN 0.008 nan 8.250 nan 0.000 0.517 102 N N 1.136 119.794 118.700 -0.070 0.000 2.384 102 N HA 0.247 4.987 4.740 -0.000 0.000 0.301 102 N C -1.098 174.419 175.510 0.011 0.000 1.133 102 N CA -0.632 52.406 53.050 -0.020 0.000 0.853 102 N CB 1.748 40.181 38.487 -0.090 0.000 1.241 102 N HN 0.201 nan 8.380 nan 0.000 0.502 103 S N -0.017 115.796 115.700 0.188 0.000 2.587 103 S HA 0.501 4.971 4.470 -0.000 0.000 0.269 103 S C -1.809 172.970 174.600 0.298 0.000 1.154 103 S CA -1.006 57.318 58.200 0.208 0.000 0.824 103 S CB 0.875 64.106 63.200 0.052 0.000 1.118 103 S HN 0.623 nan 8.310 nan 0.000 0.462 104 Y N -1.267 119.132 120.300 0.165 0.000 2.512 104 Y HA 0.845 5.395 4.550 0.000 0.000 0.348 104 Y C -0.769 175.133 175.900 0.004 0.000 0.990 104 Y CA -0.965 57.155 58.100 0.033 0.000 1.033 104 Y CB 1.579 40.004 38.460 -0.059 0.000 1.259 104 Y HN 0.624 nan 8.280 nan 0.000 0.461 105 T N 5.324 119.913 114.554 0.058 0.000 2.772 105 T HA 0.448 4.798 4.350 -0.000 0.000 0.288 105 T C -1.080 173.580 174.700 -0.067 0.000 0.994 105 T CA -0.470 61.603 62.100 -0.044 0.000 0.951 105 T CB 0.712 69.571 68.868 -0.016 0.000 0.933 105 T HN 0.781 nan 8.240 nan 0.000 0.447 106 L N 3.875 124.945 121.223 -0.255 0.000 2.287 106 L HA 0.607 4.947 4.340 -0.000 0.000 0.287 106 L C -0.534 176.112 176.870 -0.373 0.000 1.022 106 L CA -0.248 54.388 54.840 -0.341 0.000 0.814 106 L CB 1.145 42.914 42.059 -0.484 0.000 1.217 106 L HN 0.554 nan 8.230 nan 0.000 0.420 107 T N 4.182 118.624 114.554 -0.187 0.000 2.786 107 T HA 0.374 4.724 4.350 -0.000 0.000 0.283 107 T C -0.385 174.218 174.700 -0.161 0.000 0.992 107 T CA -0.380 61.636 62.100 -0.140 0.000 0.954 107 T CB 1.533 70.369 68.868 -0.054 0.000 0.934 107 T HN 0.268 nan 8.240 nan 0.000 0.440 108 V N 5.555 125.330 119.914 -0.232 0.000 2.432 108 V HA 0.219 4.339 4.120 -0.000 0.000 0.271 108 V C 1.078 177.094 176.094 -0.131 0.000 1.046 108 V CA -0.185 61.951 62.300 -0.274 0.000 0.945 108 V CB 0.678 32.213 31.823 -0.480 0.000 0.992 108 V HN 0.858 nan 8.190 nan 0.000 0.471 109 L N 2.501 123.678 121.223 -0.076 0.000 2.463 109 L HA 0.393 4.733 4.340 -0.000 0.000 0.219 109 L C 0.673 177.528 176.870 -0.026 0.000 1.088 109 L CA 0.502 55.329 54.840 -0.022 0.000 0.849 109 L CB 0.247 42.329 42.059 0.040 0.000 1.012 109 L HN 0.659 nan 8.230 nan 0.000 0.468 110 E N -0.245 119.927 120.200 -0.046 0.000 2.388 110 E HA 0.700 5.050 4.350 -0.000 0.000 0.280 110 E C -1.849 174.729 176.600 -0.037 0.000 1.019 110 E CA -0.324 56.058 56.400 -0.030 0.000 0.806 110 E CB 2.072 31.759 29.700 -0.022 0.000 1.246 110 E HN 0.036 nan 8.360 nan 0.000 0.443 111 A N 2.777 125.605 122.820 0.013 0.000 2.540 111 A HA 0.689 5.009 4.320 -0.000 0.000 0.297 111 A C -1.624 176.029 177.584 0.115 0.000 1.056 111 A CA -0.353 51.726 52.037 0.070 0.000 0.700 111 A CB 1.044 20.132 19.000 0.146 0.000 1.280 111 A HN 0.665 nan 8.150 nan 0.000 0.398 112 D N -0.081 120.412 120.400 0.156 0.000 2.837 112 D HA 0.419 5.059 4.640 -0.000 0.000 0.294 112 D C -0.223 176.214 176.300 0.228 0.000 1.158 112 D CA -0.329 53.765 54.000 0.156 0.000 1.073 112 D CB 0.199 41.060 40.800 0.101 0.000 1.419 112 D HN 0.109 nan 8.370 nan 0.000 0.584 113 D N -1.184 119.323 120.400 0.179 0.000 2.310 113 D HA -0.051 4.589 4.640 -0.000 0.000 0.212 113 D C 1.363 177.827 176.300 0.273 0.000 0.965 113 D CA 1.596 55.714 54.000 0.196 0.000 0.879 113 D CB 0.057 40.924 40.800 0.112 0.000 0.921 113 D HN 0.405 nan 8.370 nan 0.000 0.510 114 S N -1.929 113.920 115.700 0.248 0.000 2.549 114 S HA 0.250 4.720 4.470 -0.000 0.000 0.225 114 S C 0.700 175.449 174.600 0.249 0.000 1.039 114 S CA -0.354 57.998 58.200 0.254 0.000 0.942 114 S CB 1.013 64.306 63.200 0.155 0.000 0.881 114 S HN -0.067 nan 8.310 nan 0.000 0.503 115 S N 0.015 115.877 115.700 0.269 0.000 2.596 115 S HA 0.880 5.350 4.470 -0.000 0.000 0.270 115 S C -1.035 173.550 174.600 -0.026 0.000 1.155 115 S CA -0.396 57.895 58.200 0.152 0.000 0.827 115 S CB 1.734 64.979 63.200 0.075 0.000 1.130 115 S HN 0.912 nan 8.310 nan 0.000 0.467 116 A N 0.604 123.258 122.820 -0.277 0.000 2.609 116 A HA 0.876 5.196 4.320 -0.000 0.000 0.291 116 A C -2.250 175.212 177.584 -0.203 0.000 1.096 116 A CA -0.625 51.221 52.037 -0.317 0.000 0.684 116 A CB 1.379 19.968 19.000 -0.685 0.000 1.282 116 A HN 0.887 nan 8.150 nan 0.000 0.412 117 L N 1.164 122.313 121.223 -0.124 0.000 2.381 117 L HA 0.818 5.158 4.340 -0.000 0.000 0.274 117 L C -0.708 176.149 176.870 -0.022 0.000 0.988 117 L CA -0.476 54.346 54.840 -0.029 0.000 0.824 117 L CB 1.892 43.958 42.059 0.012 0.000 1.263 117 L HN 1.394 nan 8.230 nan 0.000 0.410 118 V N 1.354 121.286 119.914 0.030 0.000 3.040 118 V HA 0.651 4.771 4.120 -0.000 0.000 0.312 118 V C -1.212 174.930 176.094 0.081 0.000 1.115 118 V CA -0.551 61.751 62.300 0.004 0.000 0.998 118 V CB 1.799 33.584 31.823 -0.063 0.000 1.042 118 V HN 0.986 nan 8.190 nan 0.000 0.433 119 H N 3.018 122.030 119.070 -0.098 0.000 2.469 119 H HA 0.707 5.263 4.556 -0.000 0.000 0.342 119 H C -1.656 173.535 175.328 -0.229 0.000 1.115 119 H CA -0.828 55.070 56.048 -0.250 0.000 1.204 119 H CB 1.874 31.437 29.762 -0.333 0.000 1.492 119 H HN 0.768 nan 8.280 nan 0.000 0.499 120 I N 4.542 124.641 120.570 -0.785 0.000 2.466 120 I HA 0.131 4.301 4.170 -0.000 0.000 0.289 120 I C -0.465 175.279 176.117 -0.622 0.000 1.026 120 I CA -0.668 60.327 61.300 -0.510 0.000 1.078 120 I CB 1.795 39.574 38.000 -0.367 0.000 1.249 120 I HN 0.485 nan 8.210 nan 0.000 0.429 121 c N 8.023 126.453 118.600 -0.284 0.000 2.264 121 c HA 0.614 5.184 4.570 -0.000 0.000 0.322 121 c C -0.482 173.587 174.090 -0.035 0.000 1.210 121 c CA -0.576 55.669 56.329 -0.140 0.000 1.539 121 c CB -0.048 42.469 42.510 0.012 0.000 2.167 121 c HN 0.661 nan 8.230 nan 0.000 0.463 122 L N 7.231 128.419 121.223 -0.058 0.000 2.275 122 L HA 0.645 4.985 4.340 -0.000 0.000 0.288 122 L C -0.103 176.778 176.870 0.019 0.000 1.046 122 L CA 0.408 55.250 54.840 0.003 0.000 0.805 122 L CB 0.504 42.507 42.059 -0.094 0.000 1.193 122 L HN 0.673 nan 8.230 nan 0.000 0.426 123 R N 4.273 124.820 120.500 0.077 0.000 2.534 123 R HA 0.509 4.849 4.340 -0.000 0.000 0.301 123 R C -1.054 175.296 176.300 0.082 0.000 0.961 123 R CA -0.579 55.556 56.100 0.058 0.000 0.871 123 R CB 1.701 32.032 30.300 0.052 0.000 1.170 123 R HN 0.586 nan 8.270 nan 0.000 0.446 124 E N 1.781 122.009 120.200 0.047 0.000 2.207 124 E HA 0.288 4.638 4.350 -0.000 0.000 0.250 124 E C 0.261 176.870 176.600 0.016 0.000 0.890 124 E CA -0.296 56.131 56.400 0.044 0.000 0.749 124 E CB 1.724 31.444 29.700 0.032 0.000 1.193 124 E HN 0.862 nan 8.360 nan 0.000 0.423 125 G N 2.628 111.433 108.800 0.009 0.000 2.591 125 G HA2 -0.456 3.504 3.960 -0.000 0.000 0.298 125 G HA3 -0.456 3.504 3.960 -0.000 0.000 0.298 125 G C 1.251 176.152 174.900 0.001 0.000 1.195 125 G CA 0.571 45.670 45.100 -0.001 0.000 0.989 125 G HN 0.628 nan 8.290 nan 0.000 0.551 126 S N 0.398 116.097 115.700 -0.002 0.000 2.402 126 S HA 0.076 4.546 4.470 -0.000 0.000 0.229 126 S C 1.048 175.648 174.600 0.001 0.000 1.021 126 S CA 1.907 60.106 58.200 -0.001 0.000 0.974 126 S CB -0.081 63.117 63.200 -0.003 0.000 0.800 126 S HN 0.818 nan 8.310 nan 0.000 0.484 127 K N 2.067 122.467 120.400 -0.000 0.000 2.205 127 K HA 0.443 4.763 4.320 -0.000 0.000 0.279 127 K C -1.242 175.357 176.600 -0.001 0.000 1.027 127 K CA -0.552 55.733 56.287 -0.003 0.000 0.932 127 K CB 0.567 33.062 32.500 -0.008 0.000 1.032 127 K HN 0.064 nan 8.250 nan 0.000 0.466 128 D N 1.747 122.145 120.400 -0.004 0.000 2.253 128 D HA 0.114 4.754 4.640 -0.000 0.000 0.249 128 D C 0.703 176.990 176.300 -0.022 0.000 1.049 128 D CA -0.469 53.526 54.000 -0.007 0.000 0.929 128 D CB 1.031 41.829 40.800 -0.004 0.000 1.176 128 D HN 0.209 nan 8.370 nan 0.000 0.437 129 L N 1.124 122.323 121.223 -0.040 0.000 2.612 129 L HA 0.235 4.575 4.340 -0.000 0.000 0.230 129 L C 1.111 177.948 176.870 -0.056 0.000 1.140 129 L CA 0.450 55.255 54.840 -0.058 0.000 0.896 129 L CB -1.456 40.549 42.059 -0.092 0.000 1.065 129 L HN 0.665 nan 8.230 nan 0.000 0.447 130 G N 0.587 109.362 108.800 -0.043 0.000 2.814 130 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.677 130 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.677 130 G C -0.446 174.411 174.900 -0.071 0.000 1.429 130 G CA -0.822 44.259 45.100 -0.032 0.000 0.868 130 G HN 0.215 nan 8.290 nan 0.000 0.553 131 D N -0.506 119.874 120.400 -0.034 0.000 2.488 131 D HA 0.359 4.999 4.640 -0.000 0.000 0.238 131 D C 0.376 176.558 176.300 -0.195 0.000 1.138 131 D CA 0.564 54.500 54.000 -0.107 0.000 0.873 131 D CB 1.507 42.346 40.800 0.064 0.000 1.183 131 D HN 0.613 nan 8.370 nan 0.000 0.458 132 L N 3.768 124.728 121.223 -0.439 0.000 2.406 132 L HA 0.330 4.670 4.340 -0.000 0.000 0.272 132 L C -1.787 174.857 176.870 -0.376 0.000 0.980 132 L CA -0.694 53.974 54.840 -0.286 0.000 0.831 132 L CB 1.131 43.026 42.059 -0.273 0.000 1.253 132 L HN 0.196 nan 8.230 nan 0.000 0.406 133 Y N 2.269 122.543 120.300 -0.044 0.000 2.360 133 Y HA 0.704 5.254 4.550 0.000 0.000 0.337 133 Y C 0.419 176.439 175.900 0.201 0.000 1.039 133 Y CA -0.511 57.640 58.100 0.084 0.000 1.109 133 Y CB 2.160 40.713 38.460 0.155 0.000 1.201 133 Y HN 0.638 nan 8.280 nan 0.000 0.458 134 T N -0.303 114.461 114.554 0.350 0.000 2.879 134 T HA 0.599 4.949 4.350 -0.000 0.000 0.290 134 T C -0.952 173.921 174.700 0.287 0.000 0.993 134 T CA -0.856 61.452 62.100 0.346 0.000 0.975 134 T CB 0.752 69.738 68.868 0.196 0.000 0.981 134 T HN 0.309 nan 8.240 nan 0.000 0.439 135 V N 4.968 125.074 119.914 0.320 0.000 2.488 135 V HA 0.388 4.508 4.120 -0.000 0.000 0.277 135 V C 0.132 176.324 176.094 0.164 0.000 1.046 135 V CA -0.484 61.911 62.300 0.158 0.000 0.986 135 V CB 0.519 32.397 31.823 0.092 0.000 0.989 135 V HN 0.781 nan 8.190 nan 0.000 0.475 136 L N 5.207 126.445 121.223 0.025 0.000 2.346 136 L HA 0.806 5.146 4.340 -0.000 0.000 0.274 136 L C 0.163 177.102 176.870 0.114 0.000 1.007 136 L CA -0.386 54.465 54.840 0.018 0.000 0.818 136 L CB 2.280 44.096 42.059 -0.405 0.000 1.284 136 L HN 0.783 nan 8.230 nan 0.000 0.424 137 T N -4.022 110.725 114.554 0.322 0.000 2.901 137 T HA 0.376 4.726 4.350 -0.000 0.000 0.293 137 T C 0.439 175.345 174.700 0.344 0.000 1.084 137 T CA -0.722 61.572 62.100 0.323 0.000 1.008 137 T CB 1.618 70.608 68.868 0.204 0.000 1.170 137 T HN 0.481 nan 8.240 nan 0.000 0.509 138 H N 0.279 119.496 119.070 0.246 0.000 2.535 138 H HA 0.220 4.776 4.556 -0.000 0.000 0.273 138 H C 0.277 175.689 175.328 0.141 0.000 0.983 138 H CA 0.624 56.683 56.048 0.020 0.000 1.238 138 H CB 0.423 30.075 29.762 -0.183 0.000 1.412 138 H HN 0.581 nan 8.280 nan 0.000 0.562 139 Q N 1.275 121.190 119.800 0.192 0.000 2.333 139 Q HA 0.223 4.562 4.340 -0.000 0.000 0.268 139 Q C -0.154 175.739 176.000 -0.178 0.000 1.007 139 Q CA -0.603 55.200 55.803 -0.001 0.000 0.810 139 Q CB 2.675 31.409 28.738 -0.008 0.000 1.264 139 Q HN 0.038 nan 8.270 nan 0.000 0.452 140 K N 2.453 122.446 120.400 -0.678 0.000 2.543 140 K HA -0.182 4.138 4.320 -0.000 0.000 0.279 140 K C -0.516 175.893 176.600 -0.319 0.000 1.001 140 K CA 0.718 56.489 56.287 -0.860 0.000 1.088 140 K CB 0.241 32.090 32.500 -1.086 0.000 0.863 140 K HN 0.634 nan 8.250 nan 0.000 0.488 141 D N -0.012 120.280 120.400 -0.180 0.000 2.983 141 D HA -0.223 4.417 4.640 -0.000 0.000 0.225 141 D C -0.327 175.949 176.300 -0.040 0.000 1.174 141 D CA 1.421 55.374 54.000 -0.079 0.000 0.831 141 D CB -1.378 39.379 40.800 -0.071 0.000 1.104 141 D HN 0.644 nan 8.370 nan 0.000 0.421 142 A N -0.123 122.683 122.820 -0.023 0.000 2.272 142 A HA 0.443 4.763 4.320 -0.000 0.000 0.275 142 A C 0.685 178.306 177.584 0.062 0.000 1.096 142 A CA -0.226 51.822 52.037 0.018 0.000 0.822 142 A CB 0.873 19.892 19.000 0.032 0.000 1.088 142 A HN -0.045 nan 8.150 nan 0.000 0.495 143 E N 1.344 121.582 120.200 0.064 0.000 2.266 143 E HA 0.360 4.710 4.350 -0.000 0.000 0.277 143 E C -2.209 174.435 176.600 0.074 0.000 1.018 143 E CA -1.650 54.801 56.400 0.085 0.000 0.840 143 E CB 0.774 30.505 29.700 0.052 0.000 1.082 143 E HN 0.461 nan 8.360 nan 0.000 0.395 144 P HA -0.013 nan 4.420 nan 0.000 0.272 144 P C -0.118 177.185 177.300 0.006 0.000 1.230 144 P CA -0.256 62.863 63.100 0.033 0.000 0.788 144 P CB 0.518 32.205 31.700 -0.021 0.000 0.949 145 S N 0.451 116.160 115.700 0.015 0.000 2.584 145 S HA 0.227 4.697 4.470 -0.000 0.000 0.270 145 S C 1.580 176.170 174.600 -0.018 0.000 1.346 145 S CA -0.017 58.188 58.200 0.009 0.000 1.018 145 S CB 0.226 63.442 63.200 0.026 0.000 0.899 145 S HN 0.581 nan 8.310 nan 0.000 0.542 146 A N 1.640 124.451 122.820 -0.015 0.000 1.940 146 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 146 A C 2.180 179.746 177.584 -0.029 0.000 1.176 146 A CA 1.909 53.930 52.037 -0.027 0.000 0.631 146 A CB -0.931 18.059 19.000 -0.018 0.000 0.814 146 A HN 0.965 nan 8.150 nan 0.000 0.446 147 K N -0.493 119.898 120.400 -0.015 0.000 2.057 147 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 147 K C 1.760 178.343 176.600 -0.027 0.000 1.049 147 K CA 1.658 57.937 56.287 -0.013 0.000 0.931 147 K CB -0.227 32.276 32.500 0.005 0.000 0.714 147 K HN 0.241 nan 8.250 nan 0.000 0.440 148 V N 1.464 121.358 119.914 -0.032 0.000 2.453 148 V HA -0.177 3.943 4.120 -0.000 0.000 0.247 148 V C 2.039 178.076 176.094 -0.095 0.000 1.048 148 V CA 1.590 63.857 62.300 -0.054 0.000 1.049 148 V CB -0.289 31.504 31.823 -0.049 0.000 0.672 148 V HN 0.325 nan 8.190 nan 0.000 0.457 149 K N -0.107 120.228 120.400 -0.107 0.000 2.097 149 K HA -0.175 4.145 4.320 -0.000 0.000 0.206 149 K C 2.478 179.007 176.600 -0.119 0.000 1.049 149 K CA 1.629 57.826 56.287 -0.149 0.000 0.933 149 K CB -0.357 32.060 32.500 -0.137 0.000 0.717 149 K HN 0.396 nan 8.250 nan 0.000 0.442 150 S N 0.686 116.339 115.700 -0.078 0.000 2.368 150 S HA -0.149 4.321 4.470 -0.000 0.000 0.225 150 S C 2.058 176.624 174.600 -0.058 0.000 1.030 150 S CA 1.224 59.388 58.200 -0.060 0.000 0.999 150 S CB -0.169 63.008 63.200 -0.040 0.000 0.844 150 S HN 0.378 nan 8.310 nan 0.000 0.459 151 A N 0.785 123.572 122.820 -0.055 0.000 1.933 151 A HA -0.012 4.308 4.320 -0.000 0.000 0.218 151 A C 2.301 179.853 177.584 -0.053 0.000 1.175 151 A CA 1.735 53.747 52.037 -0.042 0.000 0.628 151 A CB -0.996 17.985 19.000 -0.031 0.000 0.814 151 A HN 0.456 nan 8.150 nan 0.000 0.444 152 V N -0.302 119.555 119.914 -0.095 0.000 2.255 152 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 152 V C 2.750 178.791 176.094 -0.088 0.000 1.051 152 V CA 2.580 64.808 62.300 -0.119 0.000 1.018 152 V CB -1.384 30.275 31.823 -0.273 0.000 0.641 152 V HN 0.604 nan 8.190 nan 0.000 0.445 153 T N -0.820 113.682 114.554 -0.086 0.000 2.746 153 T HA -0.208 4.142 4.350 -0.000 0.000 0.267 153 T C 1.909 176.581 174.700 -0.047 0.000 1.039 153 T CA 1.277 63.340 62.100 -0.061 0.000 1.142 153 T CB -0.289 68.544 68.868 -0.058 0.000 0.866 153 T HN 0.374 nan 8.240 nan 0.000 0.444 154 Q N 0.698 120.473 119.800 -0.042 0.000 2.364 154 Q HA 0.191 4.531 4.340 -0.000 0.000 0.207 154 Q C 2.248 178.233 176.000 -0.025 0.000 0.970 154 Q CA 0.737 56.523 55.803 -0.028 0.000 0.888 154 Q CB -0.547 28.177 28.738 -0.022 0.000 0.951 154 Q HN 0.580 nan 8.270 nan 0.000 0.469 155 A N -0.277 122.522 122.820 -0.034 0.000 2.238 155 A HA 0.347 4.667 4.320 -0.000 0.000 0.208 155 A C 1.379 178.925 177.584 -0.062 0.000 1.177 155 A CA 0.855 52.872 52.037 -0.034 0.000 0.804 155 A CB -0.231 18.742 19.000 -0.044 0.000 0.823 155 A HN 0.377 nan 8.150 nan 0.000 0.482 156 G N -1.441 107.325 108.800 -0.055 0.000 2.132 156 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.234 156 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.234 156 G C -0.041 174.820 174.900 -0.064 0.000 0.989 156 G CA 0.385 45.456 45.100 -0.048 0.000 0.676 156 G HN 0.462 nan 8.290 nan 0.000 0.522 157 L N -0.835 120.344 121.223 -0.073 0.000 2.286 157 L HA 0.766 5.106 4.340 -0.000 0.000 0.265 157 L C 0.021 176.899 176.870 0.014 0.000 1.012 157 L CA -1.234 53.582 54.840 -0.039 0.000 0.818 157 L CB 1.540 43.571 42.059 -0.046 0.000 1.337 157 L HN -0.038 nan 8.230 nan 0.000 0.438 158 Q N 1.112 120.958 119.800 0.075 0.000 2.321 158 Q HA 0.227 4.567 4.340 -0.000 0.000 0.270 158 Q C 0.355 176.433 176.000 0.130 0.000 1.032 158 Q CA -0.604 55.231 55.803 0.054 0.000 0.784 158 Q CB 2.823 31.580 28.738 0.031 0.000 1.264 158 Q HN 0.502 nan 8.270 nan 0.000 0.448 159 L N 3.187 124.382 121.223 -0.046 0.000 2.127 159 L HA -0.237 4.103 4.340 -0.000 0.000 0.211 159 L C 1.967 178.850 176.870 0.022 0.000 1.089 159 L CA 2.488 57.212 54.840 -0.193 0.000 0.757 159 L CB -0.426 41.412 42.059 -0.369 0.000 0.899 159 L HN 0.752 nan 8.230 nan 0.000 0.434 160 S N -1.950 113.768 115.700 0.031 0.000 2.440 160 S HA -0.192 4.278 4.470 -0.000 0.000 0.238 160 S C 1.727 176.382 174.600 0.091 0.000 1.010 160 S CA 0.875 59.103 58.200 0.047 0.000 0.972 160 S CB -0.483 62.730 63.200 0.021 0.000 0.774 160 S HN 0.558 nan 8.310 nan 0.000 0.501 161 Q N -0.019 119.870 119.800 0.148 0.000 2.424 161 Q HA 0.363 4.703 4.340 -0.000 0.000 0.204 161 Q C -0.383 175.669 176.000 0.087 0.000 0.933 161 Q CA 0.126 55.987 55.803 0.096 0.000 0.929 161 Q CB -0.282 28.486 28.738 0.051 0.000 1.037 161 Q HN 0.571 nan 8.270 nan 0.000 0.511 162 F N 0.097 120.013 119.950 -0.057 0.000 2.382 162 F HA 0.139 4.666 4.527 -0.000 0.000 0.331 162 F C 0.710 176.424 175.800 -0.142 0.000 1.121 162 F CA -1.088 56.862 58.000 -0.082 0.000 1.183 162 F CB 0.625 39.624 39.000 -0.001 0.000 1.207 162 F HN -0.359 nan 8.300 nan 0.000 0.555 163 V N 2.401 122.168 119.914 -0.244 0.000 2.488 163 V HA 0.363 4.483 4.120 -0.000 0.000 0.277 163 V C 0.634 176.604 176.094 -0.206 0.000 1.046 163 V CA -0.674 61.398 62.300 -0.380 0.000 0.986 163 V CB 0.581 31.846 31.823 -0.930 0.000 0.989 163 V HN 0.869 nan 8.190 nan 0.000 0.475 164 G N 2.507 111.261 108.800 -0.078 0.000 2.339 164 G HA2 0.396 4.356 3.960 -0.000 0.000 0.287 164 G HA3 0.396 4.356 3.960 -0.000 0.000 0.287 164 G C 0.926 175.784 174.900 -0.069 0.000 1.163 164 G CA 0.320 45.331 45.100 -0.148 0.000 0.872 164 G HN 0.874 nan 8.290 nan 0.000 0.464 165 T N -0.217 114.322 114.554 -0.025 0.000 3.067 165 T HA -0.064 4.286 4.350 -0.000 0.000 0.261 165 T C 1.923 176.671 174.700 0.080 0.000 1.110 165 T CA 0.896 63.066 62.100 0.116 0.000 1.113 165 T CB -0.057 68.954 68.868 0.239 0.000 0.917 165 T HN 0.636 nan 8.240 nan 0.000 0.499 166 K N 1.156 121.561 120.400 0.010 0.000 2.360 166 K HA -0.071 4.249 4.320 -0.000 0.000 0.201 166 K C 0.682 177.298 176.600 0.026 0.000 1.046 166 K CA 1.334 57.633 56.287 0.021 0.000 0.945 166 K CB -0.077 32.413 32.500 -0.017 0.000 0.750 166 K HN 0.219 nan 8.250 nan 0.000 0.464 167 D N 0.710 121.125 120.400 0.024 0.000 2.363 167 D HA 0.107 4.747 4.640 -0.000 0.000 0.214 167 D C 1.271 177.593 176.300 0.036 0.000 1.093 167 D CA 0.135 54.149 54.000 0.024 0.000 0.837 167 D CB 0.397 41.206 40.800 0.016 0.000 0.948 167 D HN 0.212 nan 8.370 nan 0.000 0.507 168 L N -0.258 120.999 121.223 0.056 0.000 2.567 168 L HA 0.201 4.541 4.340 -0.000 0.000 0.225 168 L C 1.185 178.095 176.870 0.067 0.000 1.119 168 L CA 0.250 55.132 54.840 0.069 0.000 0.871 168 L CB 0.034 42.158 42.059 0.108 0.000 1.036 168 L HN 0.069 nan 8.230 nan 0.000 0.459 169 G N 0.173 109.000 108.800 0.045 0.000 2.212 169 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.255 169 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.255 169 G C 0.233 175.124 174.900 -0.015 0.000 1.062 169 G CA -0.137 44.979 45.100 0.027 0.000 0.815 169 G HN 0.301 nan 8.290 nan 0.000 0.497 170 c N 0.580 119.144 118.600 -0.059 0.000 2.634 170 c HA 0.423 4.993 4.570 -0.000 0.000 0.417 170 c C 0.740 174.509 174.090 -0.533 0.000 1.334 170 c CA -0.195 55.957 56.329 -0.295 0.000 1.829 170 c CB 0.814 43.120 42.510 -0.339 0.000 2.665 170 c HN 0.573 nan 8.230 nan 0.000 0.614 171 Q N 1.544 120.680 119.800 -1.106 0.000 2.322 171 Q HA 0.451 4.791 4.340 -0.000 0.000 0.265 171 Q C -1.107 174.525 176.000 -0.612 0.000 0.985 171 Q CA -0.157 55.178 55.803 -0.780 0.000 0.849 171 Q CB 1.740 29.939 28.738 -0.898 0.000 1.274 171 Q HN 0.726 nan 8.270 nan 0.000 0.449 172 Y N 0.132 120.347 120.300 -0.141 0.000 2.534 172 Y HA 0.260 4.810 4.550 -0.000 0.000 0.329 172 Y C 0.428 176.140 175.900 -0.314 0.000 1.154 172 Y CA -0.922 57.057 58.100 -0.201 0.000 1.192 172 Y CB 1.255 39.695 38.460 -0.033 0.000 1.275 172 Y HN 0.384 nan 8.280 nan 0.000 0.491 173 D N 0.940 121.082 120.400 -0.430 0.000 2.458 173 D HA 0.144 4.784 4.640 -0.000 0.000 0.258 173 D C -0.276 176.002 176.300 -0.036 0.000 1.134 173 D CA -0.104 53.780 54.000 -0.193 0.000 0.915 173 D CB 0.333 41.026 40.800 -0.177 0.000 1.028 173 D HN 0.543 nan 8.370 nan 0.000 0.508 174 D N 1.753 122.172 120.400 0.031 0.000 2.317 174 D HA -0.127 4.513 4.640 -0.000 0.000 0.211 174 D C 1.539 177.868 176.300 0.047 0.000 0.966 174 D CA 0.482 54.507 54.000 0.042 0.000 0.876 174 D CB 0.435 41.265 40.800 0.050 0.000 0.927 174 D HN 0.553 nan 8.370 nan 0.000 0.519 175 Q N -0.293 119.549 119.800 0.068 0.000 2.050 175 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 175 Q C 2.017 178.076 176.000 0.098 0.000 0.980 175 Q CA 1.130 56.974 55.803 0.068 0.000 0.840 175 Q CB -0.197 28.587 28.738 0.076 0.000 0.898 175 Q HN 0.249 nan 8.270 nan 0.000 0.424 176 F N 0.612 120.571 119.950 0.014 0.000 2.134 176 F HA -0.154 4.373 4.527 -0.000 0.000 0.299 176 F C 2.147 177.972 175.800 0.043 0.000 1.097 176 F CA 1.883 59.914 58.000 0.052 0.000 1.264 176 F CB -0.280 38.823 39.000 0.172 0.000 1.001 176 F HN 0.193 nan 8.300 nan 0.000 0.479 177 T N -2.651 111.982 114.554 0.131 0.000 3.100 177 T HA 0.132 4.482 4.350 -0.000 0.000 0.253 177 T C 0.893 175.538 174.700 -0.091 0.000 1.118 177 T CA 0.216 62.315 62.100 -0.002 0.000 1.058 177 T CB -0.524 68.347 68.868 0.006 0.000 0.953 177 T HN 0.059 nan 8.240 nan 0.000 0.515 178 S N 3.218 118.874 115.700 -0.072 0.000 2.474 178 S HA 0.564 5.034 4.470 -0.000 0.000 0.276 178 S C 0.024 174.565 174.600 -0.098 0.000 1.227 178 S CA -0.792 57.358 58.200 -0.084 0.000 1.050 178 S CB 0.159 63.327 63.200 -0.054 0.000 0.939 178 S HN 0.853 nan 8.310 nan 0.000 0.490 179 L N 0.000 121.160 121.223 -0.106 0.000 2.949 179 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 179 L CA 0.000 54.779 54.840 -0.101 0.000 0.813 179 L CB 0.000 42.010 42.059 -0.082 0.000 0.961 179 L HN 0.000 nan 8.230 nan 0.000 0.502