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 2vhj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIHLYDAKSF AKLRAAQYAA FHTDAPGSWF DHTSGVLESV EDGTPVLAIG DATA SEQUENCE VESGDAIVFD KNAQRIVAYK EKSVKAEDGS VSVVQVENGF MKQGHRGWLV DATA SEQUENCE DLTGELVGCS PVVAEFGGHR YASGMVIVTG KGNSGKTPLV HALGEALGGK DATA SEQUENCE DKYATVRFGE PLSGYNTDFN VFVDDIARAM LQHRVIVIDS LKNVIXXXXX DATA SEQUENCE XXXXXXISRG AFDLLSDIGA MAASRGCVVI ASLNPTSNDD KIVELVKEAS DATA SEQUENCE RANSTSLVIS TDVDGEWQVL TRTGEGLQRL THTLQTSYGE HSVLTIHTSK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.211 176.300 -0.148 0.000 1.140 1 M CA 0.000 55.233 55.300 -0.111 0.000 0.988 1 M CB 0.000 32.477 32.600 -0.205 0.000 1.302 2 I N -0.913 119.542 120.570 -0.193 0.000 2.713 2 I HA 0.613 4.783 4.170 0.000 0.000 0.300 2 I C -0.922 174.959 176.117 -0.394 0.000 1.009 2 I CA -0.294 60.914 61.300 -0.153 0.000 1.305 2 I CB 0.997 38.952 38.000 -0.076 0.000 1.430 2 I HN 0.515 nan 8.210 nan 0.000 0.546 3 H N 5.003 124.021 119.070 -0.087 0.000 2.717 3 H HA 0.548 5.104 4.556 0.000 0.000 0.366 3 H C -1.032 174.016 175.328 -0.467 0.000 1.132 3 H CA -0.621 55.265 56.048 -0.271 0.000 1.180 3 H CB 2.451 32.049 29.762 -0.274 0.000 1.678 3 H HN 0.503 nan 8.280 nan 0.000 0.537 4 L N 3.043 124.018 121.223 -0.413 0.000 2.322 4 L HA 0.408 4.748 4.340 0.000 0.000 0.279 4 L C -0.988 175.560 176.870 -0.536 0.000 1.036 4 L CA -0.748 53.891 54.840 -0.335 0.000 0.807 4 L CB 0.766 42.736 42.059 -0.148 0.000 1.226 4 L HN 0.447 nan 8.230 nan 0.000 0.433 5 Y N -0.091 120.264 120.300 0.091 0.000 2.512 5 Y HA 0.417 4.967 4.550 0.000 0.000 0.348 5 Y C -0.319 175.621 175.900 0.066 0.000 0.990 5 Y CA -1.370 56.794 58.100 0.107 0.000 1.033 5 Y CB 1.741 40.306 38.460 0.175 0.000 1.259 5 Y HN 0.614 nan 8.280 nan 0.000 0.461 6 D N -0.059 120.484 120.400 0.239 0.000 2.592 6 D HA 0.567 5.207 4.640 0.000 0.000 0.259 6 D C 0.910 177.314 176.300 0.175 0.000 1.144 6 D CA -0.500 53.590 54.000 0.150 0.000 1.080 6 D CB 0.748 41.605 40.800 0.095 0.000 1.225 6 D HN 0.563 nan 8.370 nan 0.000 0.619 7 A N 0.032 122.919 122.820 0.111 0.000 1.917 7 A HA -0.264 4.056 4.320 0.000 0.000 0.219 7 A C 1.882 179.556 177.584 0.150 0.000 1.182 7 A CA 1.878 53.989 52.037 0.122 0.000 0.633 7 A CB -0.820 18.222 19.000 0.069 0.000 0.819 7 A HN 0.576 nan 8.150 nan 0.000 0.448 8 K N -0.074 120.394 120.400 0.113 0.000 2.025 8 K HA -0.119 4.201 4.320 0.000 0.000 0.207 8 K C 2.467 179.130 176.600 0.106 0.000 1.049 8 K CA 1.690 58.031 56.287 0.090 0.000 0.933 8 K CB -0.263 32.276 32.500 0.065 0.000 0.714 8 K HN 0.681 nan 8.250 nan 0.000 0.438 9 S N 0.571 116.367 115.700 0.159 0.000 2.428 9 S HA -0.126 4.344 4.470 0.000 0.000 0.230 9 S C 1.887 176.613 174.600 0.209 0.000 1.014 9 S CA 0.522 58.840 58.200 0.196 0.000 0.957 9 S CB -0.460 62.896 63.200 0.260 0.000 0.784 9 S HN 0.285 nan 8.310 nan 0.000 0.499 10 F N 3.034 123.016 119.950 0.053 0.000 2.146 10 F HA 0.171 4.699 4.527 0.000 0.000 0.298 10 F C 2.527 178.254 175.800 -0.123 0.000 1.096 10 F CA 0.768 58.675 58.000 -0.155 0.000 1.275 10 F CB -0.901 38.007 39.000 -0.153 0.000 1.008 10 F HN 0.275 nan 8.300 nan 0.000 0.480 11 A N 0.303 123.090 122.820 -0.055 0.000 1.940 11 A HA -0.214 4.106 4.320 0.000 0.000 0.219 11 A C 2.268 179.745 177.584 -0.177 0.000 1.176 11 A CA 1.878 53.830 52.037 -0.142 0.000 0.631 11 A CB -0.695 18.294 19.000 -0.019 0.000 0.814 11 A HN 0.460 nan 8.150 nan 0.000 0.446 12 K N -0.996 119.342 120.400 -0.103 0.000 2.057 12 K HA -0.108 4.212 4.320 0.000 0.000 0.207 12 K C 1.948 178.469 176.600 -0.133 0.000 1.049 12 K CA 1.337 57.575 56.287 -0.082 0.000 0.931 12 K CB -0.380 32.110 32.500 -0.016 0.000 0.714 12 K HN 0.405 nan 8.250 nan 0.000 0.440 13 L N 1.600 122.705 121.223 -0.196 0.000 1.989 13 L HA -0.193 4.147 4.340 0.000 0.000 0.211 13 L C 2.175 178.858 176.870 -0.312 0.000 1.071 13 L CA 1.732 56.420 54.840 -0.254 0.000 0.749 13 L CB -0.310 41.523 42.059 -0.377 0.000 0.890 13 L HN 0.044 nan 8.230 nan 0.000 0.431 14 R N -0.150 120.065 120.500 -0.476 0.000 2.105 14 R HA -0.082 4.258 4.340 0.000 0.000 0.239 14 R C 2.191 178.392 176.300 -0.164 0.000 1.135 14 R CA 1.368 57.243 56.100 -0.375 0.000 0.967 14 R CB -1.164 28.834 30.300 -0.504 0.000 0.861 14 R HN 0.577 nan 8.270 nan 0.000 0.442 15 A N 0.980 123.706 122.820 -0.158 0.000 1.902 15 A HA -0.069 4.251 4.320 0.000 0.000 0.217 15 A C 2.364 179.944 177.584 -0.007 0.000 1.181 15 A CA 1.782 53.773 52.037 -0.077 0.000 0.623 15 A CB -0.488 18.457 19.000 -0.092 0.000 0.818 15 A HN 0.352 nan 8.150 nan 0.000 0.443 16 A N -0.805 121.982 122.820 -0.055 0.000 1.930 16 A HA -0.157 4.163 4.320 0.000 0.000 0.217 16 A C 2.107 179.658 177.584 -0.054 0.000 1.175 16 A CA 1.561 53.568 52.037 -0.051 0.000 0.627 16 A CB -0.470 18.482 19.000 -0.080 0.000 0.815 16 A HN 0.651 nan 8.150 nan 0.000 0.443 17 Q N -1.996 117.764 119.800 -0.067 0.000 2.079 17 Q HA -0.172 4.168 4.340 0.000 0.000 0.200 17 Q C 1.989 178.011 176.000 0.037 0.000 0.974 17 Q CA 1.692 57.456 55.803 -0.066 0.000 0.840 17 Q CB -0.368 28.313 28.738 -0.095 0.000 0.898 17 Q HN 0.801 nan 8.270 nan 0.000 0.430 18 Y N 1.037 121.329 120.300 -0.012 0.000 2.114 18 Y HA -0.320 4.230 4.550 0.000 0.000 0.282 18 Y C 2.278 178.279 175.900 0.169 0.000 1.165 18 Y CA 1.647 59.817 58.100 0.117 0.000 1.148 18 Y CB -0.353 38.132 38.460 0.041 0.000 0.972 18 Y HN 0.122 nan 8.280 nan 0.000 0.504 19 A N 0.203 123.166 122.820 0.239 0.000 1.933 19 A HA -0.157 4.163 4.320 0.000 0.000 0.218 19 A C 2.380 179.979 177.584 0.026 0.000 1.175 19 A CA 1.806 53.924 52.037 0.134 0.000 0.628 19 A CB -1.491 17.559 19.000 0.083 0.000 0.814 19 A HN 0.602 nan 8.150 nan 0.000 0.444 20 A N -1.756 121.049 122.820 -0.025 0.000 2.024 20 A HA -0.025 4.295 4.320 0.000 0.000 0.220 20 A C 1.967 179.510 177.584 -0.069 0.000 1.164 20 A CA 1.691 53.671 52.037 -0.096 0.000 0.643 20 A CB -0.519 18.357 19.000 -0.208 0.000 0.806 20 A HN 0.713 nan 8.150 nan 0.000 0.451 21 F N -1.374 118.453 119.950 -0.204 0.000 2.343 21 F HA 0.112 4.639 4.527 0.000 0.000 0.286 21 F C 2.381 177.978 175.800 -0.337 0.000 1.057 21 F CA 1.278 59.093 58.000 -0.308 0.000 1.365 21 F CB 0.002 38.722 39.000 -0.467 0.000 1.114 21 F HN 0.291 nan 8.300 nan 0.000 0.545 22 H N -1.249 117.700 119.070 -0.201 0.000 2.465 22 H HA 0.081 4.637 4.556 0.000 0.000 0.289 22 H C 1.823 177.056 175.328 -0.159 0.000 1.022 22 H CA 1.846 57.752 56.048 -0.235 0.000 1.340 22 H CB -0.034 29.551 29.762 -0.295 0.000 1.437 22 H HN 0.377 nan 8.280 nan 0.000 0.539 23 T N -2.756 111.807 114.554 0.015 0.000 2.954 23 T HA 0.051 4.401 4.350 0.000 0.000 0.252 23 T C 0.460 175.155 174.700 -0.008 0.000 0.983 23 T CA -0.391 61.723 62.100 0.022 0.000 0.941 23 T CB 0.305 69.218 68.868 0.075 0.000 1.141 23 T HN -0.136 nan 8.240 nan 0.000 0.500 24 D N 2.820 123.206 120.400 -0.023 0.000 2.449 24 D HA 0.489 5.129 4.640 0.000 0.000 0.236 24 D C 0.376 176.662 176.300 -0.023 0.000 1.149 24 D CA 0.279 54.273 54.000 -0.011 0.000 0.878 24 D CB 0.795 41.593 40.800 -0.003 0.000 1.198 24 D HN 0.603 nan 8.370 nan 0.000 0.446 25 A N 3.261 126.085 122.820 0.006 0.000 2.520 25 A HA 0.305 4.625 4.320 0.000 0.000 0.245 25 A C -2.101 175.488 177.584 0.009 0.000 1.072 25 A CA -0.960 51.080 52.037 0.005 0.000 0.761 25 A CB -0.214 18.800 19.000 0.024 0.000 1.004 25 A HN 0.324 nan 8.150 nan 0.000 0.499 26 P HA 0.197 nan 4.420 nan 0.000 0.262 26 P C 1.100 178.425 177.300 0.041 0.000 1.182 26 P CA 1.959 65.056 63.100 -0.004 0.000 0.761 26 P CB 0.569 32.264 31.700 -0.010 0.000 0.795 27 G N 2.592 111.436 108.800 0.073 0.000 2.179 27 G HA2 -0.327 3.633 3.960 0.000 0.000 0.260 27 G HA3 -0.327 3.633 3.960 0.000 0.000 0.260 27 G C 1.330 176.341 174.900 0.186 0.000 0.977 27 G CA 0.658 45.831 45.100 0.123 0.000 0.641 27 G HN 0.571 nan 8.290 nan 0.000 0.533 28 S N -1.122 114.675 115.700 0.161 0.000 2.382 28 S HA -0.132 4.338 4.470 0.000 0.000 0.228 28 S C 1.895 176.637 174.600 0.237 0.000 1.027 28 S CA 1.509 59.810 58.200 0.169 0.000 0.991 28 S CB -0.636 62.645 63.200 0.134 0.000 0.823 28 S HN 0.769 nan 8.310 nan 0.000 0.469 29 W N 1.170 122.515 121.300 0.075 0.000 2.363 29 W HA -0.146 4.514 4.660 -0.000 0.000 0.296 29 W C 1.932 178.521 176.519 0.117 0.000 1.212 29 W CA 0.962 58.351 57.345 0.074 0.000 1.260 29 W CB -0.383 29.100 29.460 0.039 0.000 1.131 29 W HN 0.381 nan 8.180 nan 0.000 0.530 30 F N 2.302 122.285 119.950 0.055 0.000 2.095 30 F HA -0.287 4.240 4.527 0.000 0.000 0.298 30 F C 2.018 177.735 175.800 -0.139 0.000 1.104 30 F CA 2.489 60.451 58.000 -0.063 0.000 1.232 30 F CB -0.736 38.269 39.000 0.008 0.000 0.987 30 F HN -0.244 nan 8.300 nan 0.000 0.475 31 D N -1.194 119.200 120.400 -0.011 0.000 2.144 31 D HA -0.212 4.428 4.640 0.000 0.000 0.200 31 D C 2.272 178.419 176.300 -0.255 0.000 0.978 31 D CA 1.365 55.285 54.000 -0.132 0.000 0.833 31 D CB -0.778 40.033 40.800 0.019 0.000 0.961 31 D HN 0.483 nan 8.370 nan 0.000 0.470 32 H N 0.932 119.800 119.070 -0.338 0.000 2.319 32 H HA -0.124 4.432 4.556 0.000 0.000 0.299 32 H C 1.881 176.845 175.328 -0.607 0.000 1.092 32 H CA 2.457 58.232 56.048 -0.455 0.000 1.302 32 H CB 0.144 29.565 29.762 -0.569 0.000 1.373 32 H HN 0.219 nan 8.280 nan 0.000 0.497 33 T N -1.989 112.092 114.554 -0.788 0.000 2.951 33 T HA -0.030 4.320 4.350 0.000 0.000 0.268 33 T C 2.332 176.635 174.700 -0.662 0.000 1.073 33 T CA 1.074 62.705 62.100 -0.783 0.000 1.134 33 T CB -0.428 67.965 68.868 -0.792 0.000 0.884 33 T HN 0.160 nan 8.240 nan 0.000 0.479 34 S N 1.530 116.825 115.700 -0.676 0.000 2.370 34 S HA 0.022 4.492 4.470 0.000 0.000 0.226 34 S C 2.404 176.761 174.600 -0.405 0.000 1.033 34 S CA 1.249 59.117 58.200 -0.554 0.000 1.011 34 S CB -1.136 61.726 63.200 -0.562 0.000 0.852 34 S HN 0.780 nan 8.310 nan 0.000 0.457 35 G N 1.354 109.908 108.800 -0.411 0.000 2.421 35 G HA2 -0.173 3.787 3.960 0.000 0.000 0.216 35 G HA3 -0.173 3.787 3.960 0.000 0.000 0.216 35 G C 1.471 176.163 174.900 -0.347 0.000 1.171 35 G CA 1.089 45.984 45.100 -0.342 0.000 0.775 35 G HN 0.425 nan 8.290 nan 0.000 0.543 36 V N 1.009 120.645 119.914 -0.462 0.000 2.287 36 V HA -0.178 3.942 4.120 0.000 0.000 0.248 36 V C 2.932 178.867 176.094 -0.264 0.000 1.053 36 V CA 1.680 63.758 62.300 -0.370 0.000 1.027 36 V CB -0.516 31.052 31.823 -0.426 0.000 0.646 36 V HN 0.344 nan 8.190 nan 0.000 0.447 37 L N -0.426 120.624 121.223 -0.289 0.000 2.083 37 L HA -0.188 4.152 4.340 0.000 0.000 0.209 37 L C 2.525 179.306 176.870 -0.148 0.000 1.083 37 L CA 1.615 56.336 54.840 -0.199 0.000 0.752 37 L CB -0.591 41.341 42.059 -0.212 0.000 0.899 37 L HN 0.358 nan 8.230 nan 0.000 0.433 38 E N -0.383 119.715 120.200 -0.170 0.000 2.268 38 E HA -0.170 4.180 4.350 0.000 0.000 0.195 38 E C 2.180 178.718 176.600 -0.103 0.000 0.995 38 E CA 1.242 57.566 56.400 -0.127 0.000 0.836 38 E CB -0.006 29.613 29.700 -0.134 0.000 0.763 38 E HN 0.487 nan 8.360 nan 0.000 0.491 39 S N -0.022 115.608 115.700 -0.116 0.000 2.522 39 S HA 0.010 4.480 4.470 0.000 0.000 0.227 39 S C 0.945 175.507 174.600 -0.063 0.000 0.986 39 S CA -0.281 57.866 58.200 -0.089 0.000 0.929 39 S CB -0.015 63.123 63.200 -0.103 0.000 0.769 39 S HN -0.081 nan 8.310 nan 0.000 0.529 40 V N 2.946 122.823 119.914 -0.062 0.000 2.655 40 V HA 0.142 4.262 4.120 0.000 0.000 0.300 40 V C 0.685 176.767 176.094 -0.020 0.000 1.044 40 V CA -0.379 61.900 62.300 -0.035 0.000 1.095 40 V CB 0.560 32.364 31.823 -0.031 0.000 0.952 40 V HN 0.559 nan 8.190 nan 0.000 0.485 41 E N 3.095 123.293 120.200 -0.003 0.000 2.442 41 E HA -0.029 4.321 4.350 0.000 0.000 0.262 41 E C -0.413 176.195 176.600 0.013 0.000 1.004 41 E CA -0.676 55.729 56.400 0.009 0.000 0.928 41 E CB 0.460 30.176 29.700 0.026 0.000 0.937 41 E HN 0.674 nan 8.360 nan 0.000 0.446 42 D N 2.355 122.762 120.400 0.012 0.000 2.472 42 D HA 0.129 4.769 4.640 0.000 0.000 0.237 42 D C 1.005 177.325 176.300 0.033 0.000 1.141 42 D CA 1.555 55.563 54.000 0.013 0.000 0.875 42 D CB 0.709 41.514 40.800 0.009 0.000 1.192 42 D HN 0.746 nan 8.370 nan 0.000 0.450 43 G N 1.736 110.551 108.800 0.026 0.000 2.212 43 G HA2 -0.302 3.658 3.960 0.000 0.000 0.266 43 G HA3 -0.302 3.658 3.960 0.000 0.000 0.266 43 G C 0.592 175.505 174.900 0.021 0.000 0.978 43 G CA 0.596 45.721 45.100 0.042 0.000 0.632 43 G HN 0.601 nan 8.290 nan 0.000 0.537 44 T N 3.482 118.035 114.554 -0.001 0.000 2.814 44 T HA 0.467 4.818 4.350 0.000 0.000 0.297 44 T C -2.052 172.535 174.700 -0.190 0.000 0.956 44 T CA -0.473 61.579 62.100 -0.080 0.000 1.123 44 T CB 1.497 70.364 68.868 -0.002 0.000 0.902 44 T HN 0.087 nan 8.240 nan 0.000 0.528 45 P HA 0.043 nan 4.420 nan 0.000 0.264 45 P C 0.722 177.949 177.300 -0.122 0.000 1.193 45 P CA -0.038 62.883 63.100 -0.298 0.000 0.763 45 P CB 0.468 31.893 31.700 -0.459 0.000 0.810 46 V N 1.436 121.338 119.914 -0.020 0.000 3.562 46 V HA 0.435 4.555 4.120 0.000 0.000 0.270 46 V C 0.001 176.186 176.094 0.151 0.000 1.418 46 V CA 0.261 62.628 62.300 0.112 0.000 1.033 46 V CB 0.093 32.024 31.823 0.179 0.000 0.820 46 V HN 0.295 nan 8.190 nan 0.000 0.441 47 L N 1.318 122.536 121.223 -0.009 0.000 2.526 47 L HA 0.925 5.265 4.340 0.000 0.000 0.263 47 L C -0.799 176.009 176.870 -0.105 0.000 0.943 47 L CA -0.205 54.514 54.840 -0.202 0.000 0.859 47 L CB 1.732 43.520 42.059 -0.452 0.000 1.313 47 L HN 0.297 nan 8.230 nan 0.000 0.406 48 A N 5.515 128.236 122.820 -0.165 0.000 2.355 48 A HA 0.876 5.196 4.320 0.000 0.000 0.317 48 A C -1.358 176.177 177.584 -0.082 0.000 1.094 48 A CA -0.464 51.517 52.037 -0.093 0.000 0.764 48 A CB 1.239 20.167 19.000 -0.121 0.000 1.230 48 A HN 0.836 nan 8.150 nan 0.000 0.448 49 I N 1.420 121.986 120.570 -0.006 0.000 2.686 49 I HA 0.631 4.801 4.170 0.000 0.000 0.295 49 I C 0.470 176.620 176.117 0.056 0.000 1.114 49 I CA -0.648 60.647 61.300 -0.008 0.000 1.038 49 I CB 2.004 39.978 38.000 -0.043 0.000 1.238 49 I HN 0.787 nan 8.210 nan 0.000 0.420 50 G N 6.136 114.983 108.800 0.078 0.000 2.378 50 G HA2 0.458 4.418 3.960 0.000 0.000 0.255 50 G HA3 0.458 4.418 3.960 0.000 0.000 0.255 50 G C -0.117 174.926 174.900 0.238 0.000 1.270 50 G CA -0.236 44.949 45.100 0.142 0.000 0.876 50 G HN 0.624 nan 8.290 nan 0.000 0.521 51 V N 0.833 120.895 119.914 0.247 0.000 3.369 51 V HA 0.474 4.594 4.120 0.000 0.000 0.309 51 V C 1.471 177.753 176.094 0.313 0.000 1.069 51 V CA -0.281 62.222 62.300 0.339 0.000 1.042 51 V CB 1.387 33.383 31.823 0.288 0.000 1.192 51 V HN 0.820 nan 8.190 nan 0.000 0.447 52 E N 0.781 121.176 120.200 0.325 0.000 2.130 52 E HA -0.211 4.139 4.350 0.000 0.000 0.196 52 E C 2.044 178.634 176.600 -0.017 0.000 0.998 52 E CA 1.952 58.367 56.400 0.026 0.000 0.806 52 E CB -0.139 29.607 29.700 0.076 0.000 0.738 52 E HN 1.008 nan 8.360 nan 0.000 0.459 53 S N -1.530 114.192 115.700 0.035 0.000 2.447 53 S HA 0.032 4.502 4.470 0.000 0.000 0.233 53 S C 1.676 176.275 174.600 -0.001 0.000 1.006 53 S CA 0.842 59.040 58.200 -0.004 0.000 0.957 53 S CB 0.289 63.471 63.200 -0.031 0.000 0.773 53 S HN 0.522 nan 8.310 nan 0.000 0.507 54 G N 0.590 109.409 108.800 0.033 0.000 2.195 54 G HA2 -0.165 3.795 3.960 0.000 0.000 0.224 54 G HA3 -0.165 3.795 3.960 0.000 0.000 0.224 54 G C -0.322 174.604 174.900 0.043 0.000 0.990 54 G CA 0.007 45.134 45.100 0.045 0.000 0.639 54 G HN 0.520 nan 8.290 nan 0.000 0.514 55 D N 0.835 121.248 120.400 0.021 0.000 2.360 55 D HA 0.603 5.243 4.640 0.000 0.000 0.242 55 D C 0.673 177.049 176.300 0.126 0.000 1.184 55 D CA 1.018 55.036 54.000 0.029 0.000 0.930 55 D CB 1.257 41.990 40.800 -0.112 0.000 1.161 55 D HN 0.789 nan 8.370 nan 0.000 0.447 56 A N 0.766 123.681 122.820 0.157 0.000 2.350 56 A HA 0.638 4.958 4.320 0.000 0.000 0.324 56 A C -0.053 177.614 177.584 0.138 0.000 1.118 56 A CA -0.784 51.332 52.037 0.131 0.000 0.783 56 A CB 0.629 19.667 19.000 0.063 0.000 1.236 56 A HN 0.531 nan 8.150 nan 0.000 0.457 57 I N -0.360 120.237 120.570 0.045 0.000 2.676 57 I HA 0.853 5.023 4.170 0.000 0.000 0.309 57 I C -0.878 175.093 176.117 -0.242 0.000 0.990 57 I CA -0.980 60.225 61.300 -0.159 0.000 1.168 57 I CB 1.748 39.600 38.000 -0.246 0.000 1.343 57 I HN 0.240 nan 8.210 nan 0.000 0.482 58 V N 4.040 123.680 119.914 -0.456 0.000 2.709 58 V HA 0.523 4.644 4.120 0.000 0.000 0.308 58 V C -0.785 174.955 176.094 -0.591 0.000 1.062 58 V CA -0.346 61.738 62.300 -0.361 0.000 0.901 58 V CB 1.674 33.345 31.823 -0.252 0.000 1.003 58 V HN 0.585 nan 8.190 nan 0.000 0.425 59 F N 2.218 122.074 119.950 -0.156 0.000 2.561 59 F HA 0.628 5.156 4.527 0.000 0.000 0.321 59 F C 0.273 176.004 175.800 -0.116 0.000 1.065 59 F CA -0.805 57.118 58.000 -0.129 0.000 0.934 59 F CB 1.663 40.589 39.000 -0.124 0.000 1.215 59 F HN 0.688 nan 8.300 nan 0.000 0.471 60 D N 0.448 120.903 120.400 0.092 0.000 2.506 60 D HA 0.168 4.808 4.640 0.000 0.000 0.272 60 D C 0.739 177.079 176.300 0.066 0.000 1.214 60 D CA -0.659 53.361 54.000 0.035 0.000 1.067 60 D CB 0.554 41.351 40.800 -0.004 0.000 1.117 60 D HN 0.646 nan 8.370 nan 0.000 0.578 61 K N -0.494 119.924 120.400 0.031 0.000 2.280 61 K HA -0.104 4.216 4.320 0.000 0.000 0.202 61 K C 0.428 177.030 176.600 0.004 0.000 1.047 61 K CA 1.148 57.447 56.287 0.021 0.000 0.942 61 K CB -0.583 31.908 32.500 -0.014 0.000 0.739 61 K HN 0.333 nan 8.250 nan 0.000 0.457 62 N N 0.633 119.338 118.700 0.009 0.000 2.276 62 N HA 0.225 4.965 4.740 0.000 0.000 0.212 62 N C -0.415 175.106 175.510 0.018 0.000 1.127 62 N CA 0.359 53.409 53.050 -0.000 0.000 0.834 62 N CB 1.009 39.494 38.487 -0.002 0.000 1.014 62 N HN 0.357 nan 8.380 nan 0.000 0.491 63 A N -0.046 122.800 122.820 0.043 0.000 2.905 63 A HA -0.209 4.111 4.320 0.000 0.000 0.260 63 A C -0.026 177.674 177.584 0.193 0.000 1.398 63 A CA 0.753 52.824 52.037 0.057 0.000 0.840 63 A CB -1.411 17.557 19.000 -0.053 0.000 1.059 63 A HN 0.283 nan 8.150 nan 0.000 0.647 64 Q N 0.071 119.972 119.800 0.169 0.000 2.257 64 Q HA 0.384 4.724 4.340 0.000 0.000 0.255 64 Q C 0.520 176.568 176.000 0.080 0.000 0.920 64 Q CA -0.368 55.510 55.803 0.126 0.000 0.927 64 Q CB 0.991 29.753 28.738 0.040 0.000 1.229 64 Q HN 0.618 nan 8.270 nan 0.000 0.433 65 R N 1.852 122.316 120.500 -0.059 0.000 2.623 65 R HA 0.211 4.551 4.340 0.000 0.000 0.271 65 R C 0.057 176.196 176.300 -0.268 0.000 1.043 65 R CA 0.230 56.084 56.100 -0.410 0.000 1.083 65 R CB 0.399 30.435 30.300 -0.439 0.000 0.974 65 R HN 0.500 nan 8.270 nan 0.000 0.436 66 I N 3.551 123.930 120.570 -0.318 0.000 2.354 66 I HA 0.068 4.238 4.170 0.000 0.000 0.292 66 I C 1.278 177.270 176.117 -0.208 0.000 0.989 66 I CA -0.326 60.853 61.300 -0.201 0.000 1.188 66 I CB 1.816 39.703 38.000 -0.188 0.000 1.342 66 I HN 0.518 nan 8.210 nan 0.000 0.457 67 V N 2.466 122.297 119.914 -0.139 0.000 3.379 67 V HA 0.524 4.644 4.120 0.000 0.000 0.249 67 V C 0.644 176.701 176.094 -0.062 0.000 1.184 67 V CA 0.196 62.412 62.300 -0.140 0.000 1.106 67 V CB 0.393 32.134 31.823 -0.136 0.000 0.826 67 V HN 0.666 nan 8.190 nan 0.000 0.465 68 A N -0.314 122.500 122.820 -0.009 0.000 2.375 68 A HA 0.799 5.119 4.320 0.000 0.000 0.295 68 A C -1.650 176.005 177.584 0.119 0.000 1.066 68 A CA -0.459 51.599 52.037 0.036 0.000 0.722 68 A CB 1.354 20.362 19.000 0.013 0.000 1.206 68 A HN 0.602 nan 8.150 nan 0.000 0.435 69 Y N 2.157 122.437 120.300 -0.034 0.000 2.330 69 Y HA 0.444 4.994 4.550 0.000 0.000 0.324 69 Y C -0.124 175.767 175.900 -0.016 0.000 1.093 69 Y CA -0.512 57.572 58.100 -0.028 0.000 1.103 69 Y CB 1.342 39.781 38.460 -0.035 0.000 1.183 69 Y HN 0.790 nan 8.280 nan 0.000 0.433 70 K N 4.533 124.708 120.400 -0.374 0.000 2.436 70 K HA 0.015 4.335 4.320 0.000 0.000 0.275 70 K C 0.103 176.499 176.600 -0.341 0.000 0.999 70 K CA -0.146 55.969 56.287 -0.286 0.000 0.980 70 K CB 0.582 32.934 32.500 -0.246 0.000 0.919 70 K HN 0.831 nan 8.250 nan 0.000 0.484 71 E N 3.142 123.262 120.200 -0.134 0.000 2.608 71 E HA -0.147 4.203 4.350 0.000 0.000 0.259 71 E C -1.053 175.496 176.600 -0.085 0.000 0.951 71 E CA 0.805 57.172 56.400 -0.055 0.000 0.945 71 E CB 0.480 30.170 29.700 -0.016 0.000 0.916 71 E HN 0.438 nan 8.360 nan 0.000 0.477 72 K N 2.545 122.947 120.400 0.003 0.000 2.535 72 K HA 0.297 4.617 4.320 0.000 0.000 0.250 72 K C -1.597 175.052 176.600 0.082 0.000 0.948 72 K CA -0.606 55.697 56.287 0.028 0.000 0.796 72 K CB 1.730 34.255 32.500 0.042 0.000 1.216 72 K HN 0.361 nan 8.250 nan 0.000 0.432 73 S N 1.703 117.436 115.700 0.055 0.000 2.593 73 S HA 0.650 5.120 4.470 0.000 0.000 0.297 73 S C -1.114 173.521 174.600 0.060 0.000 1.112 73 S CA -0.706 57.530 58.200 0.060 0.000 1.043 73 S CB 1.726 64.951 63.200 0.042 0.000 1.054 73 S HN 0.364 nan 8.310 nan 0.000 0.516 74 V N 2.339 122.292 119.914 0.065 0.000 2.760 74 V HA 0.490 4.610 4.120 0.000 0.000 0.309 74 V C -0.607 175.517 176.094 0.050 0.000 1.077 74 V CA -0.922 61.413 62.300 0.059 0.000 0.910 74 V CB 2.078 33.944 31.823 0.072 0.000 1.008 74 V HN 0.746 nan 8.190 nan 0.000 0.424 75 K N 3.012 123.434 120.400 0.037 0.000 2.281 75 K HA 0.767 5.087 4.320 0.000 0.000 0.272 75 K C -0.012 176.602 176.600 0.024 0.000 1.048 75 K CA -0.018 56.285 56.287 0.027 0.000 0.898 75 K CB 1.245 33.757 32.500 0.020 0.000 1.128 75 K HN 0.942 nan 8.250 nan 0.000 0.460 76 A N 2.860 125.691 122.820 0.019 0.000 2.287 76 A HA 0.146 4.466 4.320 0.000 0.000 0.273 76 A C 1.090 178.672 177.584 -0.003 0.000 1.091 76 A CA -0.209 51.835 52.037 0.012 0.000 0.817 76 A CB 0.423 19.425 19.000 0.004 0.000 1.069 76 A HN 1.021 nan 8.150 nan 0.000 0.492 77 E N -0.220 119.977 120.200 -0.006 0.000 2.171 77 E HA -0.284 4.066 4.350 0.000 0.000 0.197 77 E C 0.964 177.539 176.600 -0.041 0.000 0.997 77 E CA 1.800 58.191 56.400 -0.016 0.000 0.810 77 E CB -0.035 29.660 29.700 -0.009 0.000 0.738 77 E HN 0.754 nan 8.360 nan 0.000 0.467 78 D N -1.023 119.337 120.400 -0.066 0.000 2.178 78 D HA -0.128 4.512 4.640 0.000 0.000 0.201 78 D C 1.424 177.693 176.300 -0.051 0.000 0.980 78 D CA 1.838 55.786 54.000 -0.086 0.000 0.842 78 D CB -0.116 40.618 40.800 -0.109 0.000 0.948 78 D HN 0.448 nan 8.370 nan 0.000 0.472 79 G N -0.679 108.103 108.800 -0.030 0.000 2.213 79 G HA2 -0.246 3.714 3.960 0.000 0.000 0.226 79 G HA3 -0.246 3.714 3.960 0.000 0.000 0.226 79 G C 0.347 175.240 174.900 -0.011 0.000 0.992 79 G CA 0.581 45.671 45.100 -0.017 0.000 0.632 79 G HN 0.675 nan 8.290 nan 0.000 0.511 80 S N -0.060 115.630 115.700 -0.017 0.000 2.562 80 S HA 0.587 5.057 4.470 0.000 0.000 0.281 80 S C 0.142 174.748 174.600 0.010 0.000 1.333 80 S CA -0.047 58.148 58.200 -0.007 0.000 1.052 80 S CB 2.344 65.533 63.200 -0.019 0.000 0.884 80 S HN 1.072 nan 8.310 nan 0.000 0.506 81 V N 2.683 122.609 119.914 0.021 0.000 2.398 81 V HA 0.561 4.681 4.120 0.000 0.000 0.286 81 V C 0.308 176.437 176.094 0.057 0.000 1.026 81 V CA -0.647 61.675 62.300 0.037 0.000 0.868 81 V CB 1.523 33.365 31.823 0.033 0.000 0.982 81 V HN 1.008 nan 8.190 nan 0.000 0.443 82 S N 4.437 120.185 115.700 0.080 0.000 2.462 82 S HA 0.728 5.198 4.470 0.000 0.000 0.294 82 S C -0.776 173.891 174.600 0.111 0.000 1.144 82 S CA -0.455 57.820 58.200 0.125 0.000 1.088 82 S CB 1.238 64.542 63.200 0.172 0.000 1.009 82 S HN 0.489 nan 8.310 nan 0.000 0.484 83 V N 5.396 125.377 119.914 0.113 0.000 2.540 83 V HA 0.602 4.722 4.120 0.000 0.000 0.302 83 V C -0.664 175.491 176.094 0.102 0.000 1.035 83 V CA -0.688 61.670 62.300 0.097 0.000 0.873 83 V CB 1.807 33.675 31.823 0.076 0.000 0.992 83 V HN 0.746 nan 8.190 nan 0.000 0.428 84 V N 4.586 124.577 119.914 0.128 0.000 2.531 84 V HA 0.590 4.710 4.120 0.000 0.000 0.301 84 V C -0.442 175.794 176.094 0.238 0.000 1.034 84 V CA -0.457 61.924 62.300 0.136 0.000 0.865 84 V CB 1.600 33.477 31.823 0.089 0.000 0.995 84 V HN 0.958 nan 8.190 nan 0.000 0.424 85 Q N 3.273 123.179 119.800 0.176 0.000 2.331 85 Q HA 0.776 5.116 4.340 0.000 0.000 0.272 85 Q C -2.178 173.913 176.000 0.151 0.000 1.062 85 Q CA -0.500 55.419 55.803 0.193 0.000 0.806 85 Q CB 2.796 31.592 28.738 0.096 0.000 1.312 85 Q HN 0.570 nan 8.270 nan 0.000 0.431 86 V N 2.841 122.863 119.914 0.179 0.000 2.588 86 V HA 0.562 4.682 4.120 0.000 0.000 0.304 86 V C -0.882 175.259 176.094 0.079 0.000 1.042 86 V CA -0.627 61.730 62.300 0.095 0.000 0.877 86 V CB 1.805 33.655 31.823 0.045 0.000 0.996 86 V HN 0.833 nan 8.190 nan 0.000 0.425 87 E N 3.495 123.735 120.200 0.067 0.000 2.290 87 E HA 0.373 4.723 4.350 0.000 0.000 0.274 87 E C -0.187 176.463 176.600 0.083 0.000 0.889 87 E CA -0.603 55.835 56.400 0.062 0.000 0.760 87 E CB 1.239 30.977 29.700 0.065 0.000 1.206 87 E HN 0.698 nan 8.360 nan 0.000 0.419 88 N N 2.893 121.623 118.700 0.049 0.000 2.708 88 N HA -0.246 4.495 4.740 0.000 0.000 0.249 88 N C 0.404 175.900 175.510 -0.024 0.000 1.097 88 N CA 2.096 55.181 53.050 0.060 0.000 0.710 88 N CB -1.178 37.392 38.487 0.139 0.000 1.032 88 N HN 0.942 nan 8.380 nan 0.000 0.551 89 G N -2.958 105.732 108.800 -0.184 0.000 2.176 89 G HA2 -0.271 3.689 3.960 0.000 0.000 0.253 89 G HA3 -0.271 3.689 3.960 0.000 0.000 0.253 89 G C 0.014 174.427 174.900 -0.812 0.000 0.979 89 G CA 0.363 45.150 45.100 -0.521 0.000 0.641 89 G HN 0.435 nan 8.290 nan 0.000 0.530 90 F N -0.448 119.471 119.950 -0.051 0.000 2.576 90 F HA 0.680 5.207 4.527 0.000 0.000 0.313 90 F C 0.525 176.302 175.800 -0.038 0.000 1.078 90 F CA -1.145 56.826 58.000 -0.048 0.000 0.921 90 F CB 1.758 40.743 39.000 -0.025 0.000 1.232 90 F HN 0.061 nan 8.300 nan 0.000 0.459 91 M N 3.372 123.060 119.600 0.146 0.000 2.268 91 M HA 0.099 4.579 4.480 0.000 0.000 0.349 91 M C 0.627 176.983 176.300 0.093 0.000 1.485 91 M CA 0.487 55.831 55.300 0.074 0.000 1.094 91 M CB 0.707 33.326 32.600 0.032 0.000 1.843 91 M HN 0.832 nan 8.290 nan 0.000 0.460 92 K N 3.257 123.704 120.400 0.078 0.000 2.287 92 K HA 0.156 4.476 4.320 0.000 0.000 0.199 92 K C -0.203 176.431 176.600 0.056 0.000 1.061 92 K CA 0.701 57.028 56.287 0.067 0.000 0.976 92 K CB 0.607 33.147 32.500 0.065 0.000 0.898 92 K HN 0.755 nan 8.250 nan 0.000 0.492 93 Q N -0.608 119.228 119.800 0.060 0.000 2.356 93 Q HA 0.533 4.873 4.340 0.000 0.000 0.270 93 Q C -0.695 175.337 176.000 0.052 0.000 1.058 93 Q CA -0.734 55.104 55.803 0.060 0.000 0.802 93 Q CB 2.430 31.207 28.738 0.064 0.000 1.303 93 Q HN 0.346 nan 8.270 nan 0.000 0.444 94 G N 1.212 110.046 108.800 0.058 0.000 2.320 94 G HA2 0.057 4.017 3.960 0.000 0.000 0.274 94 G HA3 0.057 4.017 3.960 0.000 0.000 0.274 94 G C -1.754 173.194 174.900 0.080 0.000 1.324 94 G CA -0.772 44.344 45.100 0.027 0.000 0.957 94 G HN 0.804 nan 8.290 nan 0.000 0.481 95 H N -0.597 118.495 119.070 0.036 0.000 2.985 95 H HA 0.704 5.260 4.556 0.000 0.000 0.360 95 H C -0.417 174.923 175.328 0.020 0.000 1.221 95 H CA -0.921 55.147 56.048 0.033 0.000 1.121 95 H CB 1.213 30.999 29.762 0.041 0.000 1.854 95 H HN 0.681 nan 8.280 nan 0.000 0.551 96 R N 0.276 120.860 120.500 0.140 0.000 2.641 96 R HA 0.435 4.775 4.340 0.000 0.000 0.269 96 R C 0.448 176.814 176.300 0.110 0.000 1.074 96 R CA 0.737 56.871 56.100 0.057 0.000 1.133 96 R CB 0.630 30.963 30.300 0.054 0.000 1.029 96 R HN 1.012 nan 8.270 nan 0.000 0.488 97 G N 1.358 110.133 108.800 -0.042 0.000 2.500 97 G HA2 -0.219 3.741 3.960 0.000 0.000 0.209 97 G HA3 -0.219 3.741 3.960 0.000 0.000 0.209 97 G C -1.389 173.407 174.900 -0.173 0.000 1.283 97 G CA -0.806 44.236 45.100 -0.096 0.000 0.960 97 G HN 0.588 nan 8.290 nan 0.000 0.528 98 W N 0.534 121.901 121.300 0.111 0.000 2.303 98 W HA 0.534 5.194 4.660 0.000 0.000 0.318 98 W C 1.595 178.177 176.519 0.105 0.000 1.362 98 W CA -0.401 56.993 57.345 0.081 0.000 1.234 98 W CB 0.446 29.958 29.460 0.087 0.000 1.248 98 W HN 0.418 nan 8.180 nan 0.000 0.546 99 L N 4.461 125.819 121.223 0.224 0.000 2.585 99 L HA 0.118 4.458 4.340 0.000 0.000 0.226 99 L C 0.472 177.431 176.870 0.149 0.000 1.113 99 L CA -0.082 54.801 54.840 0.073 0.000 0.876 99 L CB -0.659 41.349 42.059 -0.085 0.000 1.072 99 L HN 0.296 nan 8.230 nan 0.000 0.468 100 V N -4.759 115.280 119.914 0.208 0.000 2.960 100 V HA 0.490 4.610 4.120 0.000 0.000 0.315 100 V C -0.781 175.396 176.094 0.138 0.000 1.087 100 V CA -1.002 61.380 62.300 0.137 0.000 0.982 100 V CB 2.400 34.267 31.823 0.073 0.000 1.039 100 V HN -0.125 nan 8.190 nan 0.000 0.437 101 D N 1.920 122.375 120.400 0.091 0.000 2.336 101 D HA 0.345 4.985 4.640 0.000 0.000 0.249 101 D C 0.687 177.001 176.300 0.024 0.000 1.213 101 D CA 0.064 54.117 54.000 0.088 0.000 0.870 101 D CB 1.024 41.881 40.800 0.096 0.000 1.076 101 D HN 0.634 nan 8.370 nan 0.000 0.483 102 L N 2.544 123.759 121.223 -0.012 0.000 2.477 102 L HA 0.038 4.378 4.340 0.000 0.000 0.220 102 L C 1.988 178.946 176.870 0.147 0.000 1.106 102 L CA 0.723 55.506 54.840 -0.095 0.000 0.851 102 L CB 0.033 41.889 42.059 -0.338 0.000 0.994 102 L HN 0.456 nan 8.230 nan 0.000 0.462 103 T N -4.553 110.145 114.554 0.240 0.000 2.999 103 T HA 0.375 4.725 4.350 0.000 0.000 0.247 103 T C 1.350 176.209 174.700 0.265 0.000 1.012 103 T CA 0.465 62.791 62.100 0.377 0.000 1.048 103 T CB 0.626 69.644 68.868 0.249 0.000 1.020 103 T HN 0.333 nan 8.240 nan 0.000 0.478 104 G N 2.203 111.125 108.800 0.203 0.000 2.583 104 G HA2 -0.359 3.601 3.960 0.000 0.000 0.292 104 G HA3 -0.359 3.601 3.960 0.000 0.000 0.292 104 G C 0.603 175.607 174.900 0.172 0.000 1.203 104 G CA 0.519 45.727 45.100 0.180 0.000 0.987 104 G HN 0.483 nan 8.290 nan 0.000 0.554 105 E N -0.186 120.086 120.200 0.121 0.000 2.274 105 E HA 0.060 4.410 4.350 0.000 0.000 0.194 105 E C 1.174 177.709 176.600 -0.108 0.000 0.996 105 E CA 0.275 56.673 56.400 -0.004 0.000 0.840 105 E CB 0.062 29.790 29.700 0.047 0.000 0.772 105 E HN 0.234 nan 8.360 nan 0.000 0.491 106 L N 2.305 123.502 121.223 -0.044 0.000 2.395 106 L HA 0.085 4.425 4.340 0.000 0.000 0.268 106 L C -0.315 176.469 176.870 -0.144 0.000 1.223 106 L CA -0.194 54.571 54.840 -0.125 0.000 1.093 106 L CB 0.049 42.000 42.059 -0.181 0.000 1.349 106 L HN -0.210 nan 8.230 nan 0.000 0.427 107 V N 0.876 120.707 119.914 -0.138 0.000 3.019 107 V HA 0.959 5.079 4.120 0.000 0.000 0.317 107 V C 0.868 176.905 176.094 -0.096 0.000 1.094 107 V CA -0.252 61.995 62.300 -0.088 0.000 1.000 107 V CB 1.242 33.040 31.823 -0.041 0.000 1.060 107 V HN 0.767 nan 8.190 nan 0.000 0.443 108 G N 0.336 109.101 108.800 -0.059 0.000 2.147 108 G HA2 -0.194 3.766 3.960 0.000 0.000 0.244 108 G HA3 -0.194 3.766 3.960 0.000 0.000 0.244 108 G C 0.169 175.014 174.900 -0.091 0.000 1.005 108 G CA 0.142 45.209 45.100 -0.055 0.000 0.713 108 G HN 1.164 nan 8.290 nan 0.000 0.515 109 C N -0.008 119.211 119.300 -0.135 0.000 2.335 109 C HA 0.779 5.239 4.460 0.000 0.000 0.363 109 C C 1.108 176.031 174.990 -0.111 0.000 1.198 109 C CA -0.147 58.773 59.018 -0.163 0.000 2.279 109 C CB 1.778 29.335 27.740 -0.306 0.000 2.334 109 C HN 0.474 nan 8.230 nan 0.000 0.559 110 S N 2.141 117.794 115.700 -0.078 0.000 2.080 110 S HA 0.271 4.741 4.470 0.000 0.000 0.162 110 S C -2.675 171.964 174.600 0.065 0.000 1.618 110 S CA -0.438 57.758 58.200 -0.006 0.000 1.200 110 S CB 0.017 63.194 63.200 -0.038 0.000 1.135 110 S HN 0.583 nan 8.310 nan 0.000 0.455 111 P HA -0.006 nan 4.420 nan 0.000 0.264 111 P C 0.193 177.532 177.300 0.065 0.000 1.193 111 P CA -0.072 63.005 63.100 -0.039 0.000 0.763 111 P CB 0.458 32.090 31.700 -0.113 0.000 0.810 112 V N 5.494 125.396 119.914 -0.019 0.000 2.540 112 V HA -0.056 4.064 4.120 0.000 0.000 0.297 112 V C 1.187 177.291 176.094 0.017 0.000 1.024 112 V CA 0.731 62.968 62.300 -0.104 0.000 1.105 112 V CB 0.784 32.403 31.823 -0.339 0.000 0.938 112 V HN 0.414 nan 8.190 nan 0.000 0.482 113 V N 6.257 126.202 119.914 0.052 0.000 3.085 113 V HA 0.650 4.770 4.120 0.000 0.000 0.245 113 V C 0.738 176.847 176.094 0.026 0.000 1.114 113 V CA 1.204 63.539 62.300 0.060 0.000 1.108 113 V CB 0.449 32.309 31.823 0.062 0.000 0.798 113 V HN 1.287 nan 8.190 nan 0.000 0.471 114 A N -0.402 122.447 122.820 0.047 0.000 2.586 114 A HA 0.693 5.013 4.320 0.000 0.000 0.291 114 A C -1.182 176.478 177.584 0.127 0.000 1.062 114 A CA -0.440 51.628 52.037 0.052 0.000 0.666 114 A CB 1.319 20.319 19.000 0.000 0.000 1.281 114 A HN 0.233 nan 8.150 nan 0.000 0.421 115 E N 0.038 120.319 120.200 0.136 0.000 2.256 115 E HA 0.683 5.033 4.350 0.000 0.000 0.268 115 E C -2.095 174.671 176.600 0.277 0.000 0.877 115 E CA -0.424 56.085 56.400 0.181 0.000 0.757 115 E CB 1.517 31.245 29.700 0.047 0.000 1.183 115 E HN 0.815 nan 8.360 nan 0.000 0.418 116 F N 2.799 122.854 119.950 0.175 0.000 2.615 116 F HA 0.464 4.991 4.527 0.000 0.000 0.312 116 F C 0.438 176.335 175.800 0.163 0.000 1.119 116 F CA 0.272 58.343 58.000 0.119 0.000 0.979 116 F CB 1.970 40.987 39.000 0.029 0.000 1.266 116 F HN 0.621 nan 8.300 nan 0.000 0.444 117 G N 2.986 111.370 108.800 -0.694 0.000 2.321 117 G HA2 0.123 4.083 3.960 0.000 0.000 0.287 117 G HA3 0.123 4.083 3.960 0.000 0.000 0.287 117 G C 1.108 175.830 174.900 -0.296 0.000 1.018 117 G CA 0.993 45.792 45.100 -0.501 0.000 0.855 117 G HN 2.408 nan 8.290 nan 0.000 0.507 118 G N -1.721 106.910 108.800 -0.282 0.000 2.136 118 G HA2 -0.214 3.746 3.960 0.000 0.000 0.242 118 G HA3 -0.214 3.746 3.960 0.000 0.000 0.242 118 G C 0.028 174.564 174.900 -0.607 0.000 0.989 118 G CA 0.749 45.615 45.100 -0.390 0.000 0.682 118 G HN 1.440 nan 8.290 nan 0.000 0.522 119 H N -0.453 118.537 119.070 -0.133 0.000 2.679 119 H HA 0.454 5.010 4.556 0.000 0.000 0.360 119 H C 0.387 175.632 175.328 -0.138 0.000 1.105 119 H CA -0.749 55.144 56.048 -0.259 0.000 1.196 119 H CB 1.278 30.638 29.762 -0.669 0.000 1.636 119 H HN 0.257 nan 8.280 nan 0.000 0.531 120 R N 1.777 122.227 120.500 -0.084 0.000 2.490 120 R HA 0.312 4.652 4.340 0.000 0.000 0.278 120 R C -0.789 175.433 176.300 -0.131 0.000 1.069 120 R CA -0.228 55.783 56.100 -0.149 0.000 1.080 120 R CB 0.770 30.739 30.300 -0.552 0.000 1.030 120 R HN 0.465 nan 8.270 nan 0.000 0.491 121 Y N -0.008 120.318 120.300 0.044 0.000 2.446 121 Y HA 0.450 5.000 4.550 0.000 0.000 0.345 121 Y C 0.214 176.210 175.900 0.160 0.000 0.984 121 Y CA -0.892 57.304 58.100 0.160 0.000 1.058 121 Y CB 2.088 40.609 38.460 0.102 0.000 1.220 121 Y HN 0.627 nan 8.280 nan 0.000 0.455 122 A N 1.745 124.800 122.820 0.391 0.000 2.316 122 A HA 0.553 4.873 4.320 0.000 0.000 0.284 122 A C 0.241 177.937 177.584 0.188 0.000 1.115 122 A CA -0.444 51.775 52.037 0.303 0.000 0.812 122 A CB 0.076 19.214 19.000 0.229 0.000 1.064 122 A HN 0.807 nan 8.150 nan 0.000 0.489 123 S N 1.074 116.866 115.700 0.154 0.000 2.617 123 S HA 0.675 5.145 4.470 0.000 0.000 0.255 123 S C 0.818 175.486 174.600 0.114 0.000 1.318 123 S CA 0.224 58.504 58.200 0.134 0.000 0.978 123 S CB 0.275 63.578 63.200 0.172 0.000 0.961 123 S HN 2.702 nan 8.310 nan 0.000 0.582 124 G N -0.194 108.674 108.800 0.113 0.000 2.472 124 G HA2 0.061 4.021 3.960 0.000 0.000 0.205 124 G HA3 0.061 4.021 3.960 0.000 0.000 0.205 124 G C -0.720 174.221 174.900 0.068 0.000 1.270 124 G CA -0.172 44.984 45.100 0.092 0.000 0.974 124 G HN 1.300 nan 8.290 nan 0.000 0.542 125 M N 0.392 120.023 119.600 0.050 0.000 2.209 125 M HA 0.704 5.184 4.480 0.000 0.000 0.355 125 M C -0.482 175.836 176.300 0.030 0.000 1.171 125 M CA -0.544 54.776 55.300 0.034 0.000 1.069 125 M CB 1.780 34.397 32.600 0.029 0.000 1.622 125 M HN 0.753 nan 8.290 nan 0.000 0.459 126 V N 7.378 127.304 119.914 0.020 0.000 2.350 126 V HA 0.447 4.567 4.120 0.000 0.000 0.285 126 V C -0.247 175.851 176.094 0.005 0.000 1.014 126 V CA -0.554 61.754 62.300 0.014 0.000 0.831 126 V CB 0.987 32.813 31.823 0.004 0.000 1.000 126 V HN 0.807 nan 8.190 nan 0.000 0.433 127 I N 5.095 125.676 120.570 0.018 0.000 2.331 127 I HA 0.353 4.523 4.170 0.000 0.000 0.292 127 I C -0.303 175.829 176.117 0.025 0.000 0.998 127 I CA -0.563 60.754 61.300 0.027 0.000 1.267 127 I CB 1.818 39.844 38.000 0.044 0.000 1.386 127 I HN 0.272 nan 8.210 nan 0.000 0.476 128 V N 6.129 126.051 119.914 0.014 0.000 2.333 128 V HA 0.449 4.569 4.120 0.000 0.000 0.274 128 V C 0.143 176.296 176.094 0.099 0.000 1.028 128 V CA -0.001 62.307 62.300 0.015 0.000 0.851 128 V CB 1.103 32.857 31.823 -0.115 0.000 1.000 128 V HN 0.891 nan 8.190 nan 0.000 0.456 129 T N 2.833 117.492 114.554 0.176 0.000 2.612 129 T HA 0.862 5.212 4.350 0.000 0.000 0.296 129 T C -0.230 174.585 174.700 0.193 0.000 1.148 129 T CA 0.485 62.685 62.100 0.167 0.000 1.077 129 T CB 1.540 70.471 68.868 0.105 0.000 1.591 129 T HN 1.613 nan 8.240 nan 0.000 0.479 130 G N 0.990 109.858 108.800 0.112 0.000 2.408 130 G HA2 0.131 4.091 3.960 0.000 0.000 0.682 130 G HA3 0.131 4.091 3.960 0.000 0.000 0.682 130 G C -1.019 173.900 174.900 0.032 0.000 1.303 130 G CA -0.202 44.934 45.100 0.059 0.000 0.966 130 G HN 0.759 nan 8.290 nan 0.000 0.560 131 K N 0.139 120.533 120.400 -0.009 0.000 2.485 131 K HA 0.515 4.835 4.320 0.000 0.000 0.277 131 K C 0.705 177.291 176.600 -0.025 0.000 0.990 131 K CA 1.414 57.690 56.287 -0.019 0.000 0.994 131 K CB 0.197 32.674 32.500 -0.038 0.000 0.906 131 K HN 2.440 nan 8.250 nan 0.000 0.488 132 G N 2.025 110.822 108.800 -0.004 0.000 2.465 132 G HA2 -0.166 3.794 3.960 0.000 0.000 0.681 132 G HA3 -0.166 3.794 3.960 0.000 0.000 0.681 132 G C -0.302 174.617 174.900 0.031 0.000 1.340 132 G CA -0.499 44.603 45.100 0.004 0.000 0.884 132 G HN 0.658 nan 8.290 nan 0.000 0.650 133 N N -0.845 117.873 118.700 0.030 0.000 2.415 133 N HA 0.123 4.863 4.740 0.000 0.000 0.176 133 N C 0.729 176.271 175.510 0.053 0.000 1.042 133 N CA 1.365 54.435 53.050 0.033 0.000 0.902 133 N CB 0.311 38.809 38.487 0.019 0.000 0.986 133 N HN 0.910 nan 8.380 nan 0.000 0.447 134 S N -2.612 113.135 115.700 0.077 0.000 2.570 134 S HA 0.533 5.003 4.470 0.000 0.000 0.270 134 S C 0.239 174.947 174.600 0.180 0.000 1.149 134 S CA 0.417 58.679 58.200 0.103 0.000 0.837 134 S CB 1.462 64.704 63.200 0.070 0.000 1.124 134 S HN 0.331 nan 8.310 nan 0.000 0.465 135 G N 2.790 111.731 108.800 0.235 0.000 2.218 135 G HA2 -0.201 3.759 3.960 0.000 0.000 0.216 135 G HA3 -0.201 3.759 3.960 0.000 0.000 0.216 135 G C 0.702 175.835 174.900 0.389 0.000 0.994 135 G CA 0.486 45.812 45.100 0.377 0.000 0.637 135 G HN 0.712 nan 8.290 nan 0.000 0.505 136 K N 0.070 120.645 120.400 0.291 0.000 2.103 136 K HA 0.071 4.391 4.320 0.000 0.000 0.204 136 K C 2.527 179.148 176.600 0.034 0.000 1.052 136 K CA 1.503 57.874 56.287 0.140 0.000 0.945 136 K CB -0.231 32.363 32.500 0.157 0.000 0.722 136 K HN 0.318 nan 8.250 nan 0.000 0.443 137 T N 1.662 116.281 114.554 0.109 0.000 2.708 137 T HA -0.063 4.287 4.350 0.000 0.000 0.266 137 T C -1.080 173.724 174.700 0.173 0.000 1.037 137 T CA 1.150 63.337 62.100 0.145 0.000 1.146 137 T CB -0.805 68.171 68.868 0.180 0.000 0.865 137 T HN 0.096 nan 8.240 nan 0.000 0.435 138 P HA -0.011 nan 4.420 nan 0.000 0.218 138 P C 1.648 178.934 177.300 -0.023 0.000 1.149 138 P CA 0.491 63.675 63.100 0.140 0.000 0.817 138 P CB -0.109 31.750 31.700 0.266 0.000 0.785 139 L N 0.394 121.521 121.223 -0.159 0.000 2.027 139 L HA -0.090 4.250 4.340 0.000 0.000 0.206 139 L C 2.159 178.809 176.870 -0.366 0.000 1.074 139 L CA 2.079 56.672 54.840 -0.411 0.000 0.745 139 L CB -1.234 40.286 42.059 -0.897 0.000 0.898 139 L HN -0.054 nan 8.230 nan 0.000 0.433 140 V N -2.528 117.210 119.914 -0.293 0.000 2.407 140 V HA -0.271 3.850 4.120 0.000 0.000 0.248 140 V C 2.532 178.379 176.094 -0.412 0.000 1.055 140 V CA 1.575 63.679 62.300 -0.327 0.000 1.049 140 V CB -1.237 30.425 31.823 -0.267 0.000 0.662 140 V HN 0.455 nan 8.190 nan 0.000 0.455 141 H N 0.983 119.914 119.070 -0.231 0.000 2.389 141 H HA 0.084 4.640 4.556 0.000 0.000 0.299 141 H C 2.539 177.638 175.328 -0.382 0.000 1.081 141 H CA 1.929 57.811 56.048 -0.276 0.000 1.345 141 H CB -0.242 29.492 29.762 -0.046 0.000 1.393 141 H HN 0.589 nan 8.280 nan 0.000 0.520 142 A N 1.015 123.721 122.820 -0.189 0.000 1.933 142 A HA -0.095 4.226 4.320 0.000 0.000 0.218 142 A C 2.674 180.016 177.584 -0.404 0.000 1.175 142 A CA 0.855 52.742 52.037 -0.249 0.000 0.628 142 A CB -0.786 18.086 19.000 -0.213 0.000 0.814 142 A HN 0.263 nan 8.150 nan 0.000 0.444 143 L N -0.810 120.144 121.223 -0.449 0.000 2.093 143 L HA -0.101 4.239 4.340 0.000 0.000 0.208 143 L C 2.824 179.343 176.870 -0.586 0.000 1.085 143 L CA 0.963 55.491 54.840 -0.520 0.000 0.755 143 L CB -0.699 41.094 42.059 -0.443 0.000 0.904 143 L HN 0.505 nan 8.230 nan 0.000 0.435 144 G N -0.652 107.737 108.800 -0.685 0.000 2.446 144 G HA2 -0.317 3.643 3.960 0.000 0.000 0.217 144 G HA3 -0.317 3.643 3.960 0.000 0.000 0.217 144 G C 1.501 175.912 174.900 -0.815 0.000 1.168 144 G CA 0.681 45.223 45.100 -0.930 0.000 0.771 144 G HN 0.295 nan 8.290 nan 0.000 0.551 145 E N 1.132 120.889 120.200 -0.738 0.000 2.051 145 E HA -0.073 4.277 4.350 0.000 0.000 0.192 145 E C 2.847 179.270 176.600 -0.296 0.000 0.991 145 E CA 1.255 57.508 56.400 -0.246 0.000 0.799 145 E CB -0.424 29.221 29.700 -0.092 0.000 0.748 145 E HN 0.275 nan 8.360 nan 0.000 0.449 146 A N 1.319 123.825 122.820 -0.523 0.000 1.902 146 A HA -0.109 4.211 4.320 0.000 0.000 0.217 146 A C 2.465 179.671 177.584 -0.631 0.000 1.181 146 A CA 1.237 52.770 52.037 -0.839 0.000 0.623 146 A CB -0.641 17.359 19.000 -1.667 0.000 0.818 146 A HN 0.309 nan 8.150 nan 0.000 0.443 147 L N -0.881 120.019 121.223 -0.539 0.000 2.217 147 L HA -0.041 4.299 4.340 0.000 0.000 0.211 147 L C 2.766 179.513 176.870 -0.205 0.000 1.107 147 L CA 0.786 55.415 54.840 -0.351 0.000 0.783 147 L CB -0.856 40.984 42.059 -0.365 0.000 0.919 147 L HN 0.498 nan 8.230 nan 0.000 0.442 148 G N -0.303 108.388 108.800 -0.181 0.000 2.440 148 G HA2 0.040 4.000 3.960 0.000 0.000 0.218 148 G HA3 0.040 4.000 3.960 0.000 0.000 0.218 148 G C 1.267 176.134 174.900 -0.055 0.000 1.154 148 G CA 0.982 46.036 45.100 -0.075 0.000 0.767 148 G HN 0.532 nan 8.290 nan 0.000 0.552 149 G N 0.465 109.229 108.800 -0.061 0.000 2.675 149 G HA2 -0.395 3.565 3.960 0.000 0.000 0.312 149 G HA3 -0.395 3.565 3.960 0.000 0.000 0.312 149 G C 1.254 176.158 174.900 0.007 0.000 1.186 149 G CA 0.948 46.041 45.100 -0.012 0.000 0.965 149 G HN 0.540 nan 8.290 nan 0.000 0.548 150 K N 1.493 121.899 120.400 0.010 0.000 2.366 150 K HA 0.111 4.431 4.320 0.000 0.000 0.198 150 K C 0.012 176.618 176.600 0.010 0.000 1.044 150 K CA 0.949 57.244 56.287 0.014 0.000 0.973 150 K CB 0.033 32.542 32.500 0.015 0.000 0.767 150 K HN 0.461 nan 8.250 nan 0.000 0.475 151 D N 1.151 121.553 120.400 0.004 0.000 2.228 151 D HA 0.172 4.812 4.640 0.000 0.000 0.247 151 D C -0.339 175.968 176.300 0.011 0.000 0.995 151 D CA -0.387 53.616 54.000 0.005 0.000 0.903 151 D CB 1.431 42.226 40.800 -0.007 0.000 1.205 151 D HN -0.151 nan 8.370 nan 0.000 0.459 152 K N 0.707 121.103 120.400 -0.006 0.000 2.319 152 K HA 0.138 4.458 4.320 0.000 0.000 0.265 152 K C -0.203 176.373 176.600 -0.040 0.000 1.000 152 K CA -0.234 56.020 56.287 -0.055 0.000 0.943 152 K CB 0.430 32.852 32.500 -0.130 0.000 0.950 152 K HN 0.417 nan 8.250 nan 0.000 0.485 153 Y N -1.005 119.224 120.300 -0.119 0.000 2.453 153 Y HA 0.621 5.171 4.550 0.000 0.000 0.326 153 Y C -0.480 175.297 175.900 -0.205 0.000 1.186 153 Y CA -1.452 56.555 58.100 -0.156 0.000 1.200 153 Y CB 0.909 39.282 38.460 -0.146 0.000 1.247 153 Y HN 0.475 nan 8.280 nan 0.000 0.482 154 A N 1.812 124.530 122.820 -0.169 0.000 2.301 154 A HA 0.655 4.975 4.320 0.000 0.000 0.312 154 A C -0.584 176.955 177.584 -0.076 0.000 1.182 154 A CA -0.652 51.209 52.037 -0.294 0.000 0.826 154 A CB 0.261 19.023 19.000 -0.396 0.000 1.134 154 A HN 0.809 nan 8.150 nan 0.000 0.501 155 T N 2.137 116.630 114.554 -0.102 0.000 2.770 155 T HA 0.468 4.818 4.350 0.000 0.000 0.283 155 T C -0.438 174.245 174.700 -0.029 0.000 0.988 155 T CA -0.261 61.838 62.100 -0.002 0.000 0.957 155 T CB 1.050 69.963 68.868 0.076 0.000 0.930 155 T HN 0.393 nan 8.240 nan 0.000 0.443 156 V N 5.178 125.095 119.914 0.004 0.000 2.370 156 V HA 0.437 4.557 4.120 0.000 0.000 0.279 156 V C 0.343 176.478 176.094 0.069 0.000 1.029 156 V CA -0.736 61.588 62.300 0.040 0.000 0.870 156 V CB 0.943 32.812 31.823 0.076 0.000 0.984 156 V HN 0.701 nan 8.190 nan 0.000 0.451 157 R N 4.230 124.717 120.500 -0.022 0.000 2.393 157 R HA 0.658 4.998 4.340 0.000 0.000 0.310 157 R C -1.366 174.964 176.300 0.049 0.000 0.968 157 R CA -0.479 55.508 56.100 -0.187 0.000 0.867 157 R CB 1.901 31.721 30.300 -0.801 0.000 1.124 157 R HN 0.593 nan 8.270 nan 0.000 0.450 158 F N 0.540 120.492 119.950 0.004 0.000 2.605 158 F HA 0.390 4.917 4.527 0.000 0.000 0.320 158 F C 0.334 176.172 175.800 0.064 0.000 1.159 158 F CA -0.390 57.565 58.000 -0.075 0.000 0.999 158 F CB 1.974 40.575 39.000 -0.667 0.000 1.258 158 F HN 0.712 nan 8.300 nan 0.000 0.464 159 G N 3.352 111.828 108.800 -0.539 0.000 2.198 159 G HA2 -0.155 3.805 3.960 0.000 0.000 0.257 159 G HA3 -0.155 3.805 3.960 0.000 0.000 0.257 159 G C -0.508 174.174 174.900 -0.362 0.000 1.042 159 G CA 0.169 44.822 45.100 -0.745 0.000 0.791 159 G HN 0.579 nan 8.290 nan 0.000 0.502 160 E N -0.283 119.735 120.200 -0.304 0.000 2.256 160 E HA 0.403 4.753 4.350 0.000 0.000 0.267 160 E C -2.279 174.059 176.600 -0.436 0.000 0.892 160 E CA -2.027 54.101 56.400 -0.453 0.000 0.775 160 E CB 2.165 31.418 29.700 -0.745 0.000 1.207 160 E HN 0.075 nan 8.360 nan 0.000 0.420 161 P HA 0.176 nan 4.420 nan 0.000 0.228 161 P C -0.481 176.698 177.300 -0.201 0.000 1.748 161 P CA 0.279 63.260 63.100 -0.199 0.000 0.909 161 P CB -0.107 31.509 31.700 -0.139 0.000 1.882 162 L N -0.384 120.671 121.223 -0.279 0.000 2.309 162 L HA 0.424 4.764 4.340 0.000 0.000 0.261 162 L C 0.770 177.658 176.870 0.029 0.000 1.021 162 L CA -1.216 53.522 54.840 -0.170 0.000 0.823 162 L CB 1.910 43.788 42.059 -0.303 0.000 1.366 162 L HN -0.072 nan 8.230 nan 0.000 0.423 163 S N -0.030 115.715 115.700 0.076 0.000 2.552 163 S HA 0.306 4.776 4.470 0.000 0.000 0.289 163 S C 1.091 175.803 174.600 0.187 0.000 1.304 163 S CA 0.229 58.491 58.200 0.103 0.000 1.063 163 S CB 0.791 64.028 63.200 0.062 0.000 0.848 163 S HN 1.179 nan 8.310 nan 0.000 0.499 164 G N 1.610 110.489 108.800 0.133 0.000 2.189 164 G HA2 -0.293 3.667 3.960 0.000 0.000 0.267 164 G HA3 -0.293 3.667 3.960 0.000 0.000 0.267 164 G C -0.112 174.855 174.900 0.112 0.000 0.975 164 G CA 0.483 45.643 45.100 0.100 0.000 0.644 164 G HN 0.860 nan 8.290 nan 0.000 0.537 165 Y N 1.043 121.352 120.300 0.015 0.000 2.436 165 Y HA 0.350 4.900 4.550 0.000 0.000 0.343 165 Y C 1.023 176.943 175.900 0.033 0.000 1.008 165 Y CA -0.311 57.802 58.100 0.021 0.000 1.241 165 Y CB 0.554 39.005 38.460 -0.015 0.000 1.153 165 Y HN 0.287 nan 8.280 nan 0.000 0.521 166 N N 1.561 120.352 118.700 0.152 0.000 2.356 166 N HA -0.089 4.651 4.740 0.000 0.000 0.252 166 N C 0.587 176.231 175.510 0.224 0.000 1.241 166 N CA 0.911 54.075 53.050 0.190 0.000 0.861 166 N CB 0.671 39.287 38.487 0.214 0.000 1.075 166 N HN 0.707 nan 8.380 nan 0.000 0.461 167 T N -1.475 113.185 114.554 0.176 0.000 3.091 167 T HA 0.138 4.488 4.350 0.000 0.000 0.277 167 T C -0.121 174.759 174.700 0.299 0.000 0.996 167 T CA -0.540 61.604 62.100 0.073 0.000 0.897 167 T CB -0.059 68.794 68.868 -0.025 0.000 1.109 167 T HN 0.414 nan 8.240 nan 0.000 0.534 168 D N 0.856 121.482 120.400 0.376 0.000 2.317 168 D HA 0.239 4.879 4.640 0.000 0.000 0.234 168 D C 0.400 176.947 176.300 0.412 0.000 1.112 168 D CA -0.918 53.295 54.000 0.355 0.000 0.840 168 D CB 0.932 41.864 40.800 0.219 0.000 1.078 168 D HN 0.082 nan 8.370 nan 0.000 0.486 169 F N 4.737 124.864 119.950 0.296 0.000 2.202 169 F HA -0.234 4.293 4.527 0.000 0.000 0.301 169 F C 1.539 177.397 175.800 0.096 0.000 1.082 169 F CA 1.370 59.446 58.000 0.128 0.000 1.313 169 F CB 0.172 39.284 39.000 0.186 0.000 1.024 169 F HN 0.348 nan 8.300 nan 0.000 0.495 170 N N -0.007 118.830 118.700 0.229 0.000 2.331 170 N HA -0.107 4.633 4.740 0.000 0.000 0.180 170 N C 1.941 177.466 175.510 0.025 0.000 1.019 170 N CA 1.355 54.481 53.050 0.127 0.000 0.881 170 N CB -0.477 38.126 38.487 0.193 0.000 0.972 170 N HN 0.241 nan 8.380 nan 0.000 0.435 171 V N 0.697 120.641 119.914 0.050 0.000 2.453 171 V HA -0.134 3.986 4.120 0.000 0.000 0.247 171 V C 1.940 178.019 176.094 -0.024 0.000 1.048 171 V CA 0.831 63.153 62.300 0.036 0.000 1.049 171 V CB -0.647 31.226 31.823 0.084 0.000 0.672 171 V HN 0.121 nan 8.190 nan 0.000 0.457 172 F N 1.996 121.739 119.950 -0.344 0.000 2.065 172 F HA -0.239 4.288 4.527 -0.000 0.000 0.298 172 F C 2.354 177.841 175.800 -0.522 0.000 1.112 172 F CA 2.294 59.941 58.000 -0.587 0.000 1.212 172 F CB -0.699 37.532 39.000 -1.282 0.000 0.975 172 F HN 0.132 nan 8.300 nan 0.000 0.476 173 V N -1.980 117.563 119.914 -0.619 0.000 2.515 173 V HA -0.202 3.918 4.120 0.000 0.000 0.250 173 V C 2.241 178.147 176.094 -0.313 0.000 1.058 173 V CA 2.154 64.113 62.300 -0.569 0.000 1.064 173 V CB -1.018 30.549 31.823 -0.425 0.000 0.675 173 V HN 0.448 nan 8.190 nan 0.000 0.461 174 D N 0.718 121.031 120.400 -0.145 0.000 2.117 174 D HA -0.242 4.398 4.640 0.000 0.000 0.197 174 D C 1.737 177.912 176.300 -0.208 0.000 0.987 174 D CA 1.956 55.933 54.000 -0.039 0.000 0.829 174 D CB -0.027 40.819 40.800 0.078 0.000 0.961 174 D HN 0.502 nan 8.370 nan 0.000 0.460 175 D N 0.417 120.706 120.400 -0.185 0.000 2.097 175 D HA -0.113 4.527 4.640 0.000 0.000 0.195 175 D C 2.289 178.441 176.300 -0.246 0.000 0.989 175 D CA 0.580 54.479 54.000 -0.168 0.000 0.827 175 D CB -0.333 40.414 40.800 -0.089 0.000 0.966 175 D HN 0.392 nan 8.370 nan 0.000 0.456 176 I N 1.088 121.434 120.570 -0.373 0.000 2.252 176 I HA -0.230 3.940 4.170 0.000 0.000 0.245 176 I C 2.497 178.405 176.117 -0.348 0.000 1.102 176 I CA 0.922 61.994 61.300 -0.380 0.000 1.385 176 I CB -0.238 37.423 38.000 -0.564 0.000 1.064 176 I HN -0.084 nan 8.210 nan 0.000 0.414 177 A N 1.076 123.615 122.820 -0.468 0.000 1.865 177 A HA -0.286 4.034 4.320 0.000 0.000 0.217 177 A C 2.446 179.707 177.584 -0.538 0.000 1.191 177 A CA 2.184 53.845 52.037 -0.626 0.000 0.623 177 A CB -0.757 17.550 19.000 -1.156 0.000 0.826 177 A HN 0.393 nan 8.150 nan 0.000 0.444 178 R N -0.393 119.806 120.500 -0.502 0.000 2.081 178 R HA -0.097 4.243 4.340 0.000 0.000 0.235 178 R C 2.273 178.513 176.300 -0.099 0.000 1.131 178 R CA 1.613 57.544 56.100 -0.282 0.000 0.960 178 R CB -0.475 29.713 30.300 -0.187 0.000 0.856 178 R HN 0.426 nan 8.270 nan 0.000 0.436 179 A N 1.061 123.841 122.820 -0.067 0.000 1.858 179 A HA -0.180 4.140 4.320 0.000 0.000 0.216 179 A C 2.268 179.916 177.584 0.106 0.000 1.190 179 A CA 1.776 53.857 52.037 0.074 0.000 0.617 179 A CB -0.508 18.489 19.000 -0.006 0.000 0.827 179 A HN 0.402 nan 8.150 nan 0.000 0.443 180 M N -0.807 118.814 119.600 0.035 0.000 2.229 180 M HA -0.047 4.433 4.480 0.000 0.000 0.264 180 M C 1.995 178.424 176.300 0.216 0.000 1.063 180 M CA 1.071 56.457 55.300 0.143 0.000 1.114 180 M CB -0.421 32.247 32.600 0.114 0.000 1.387 180 M HN 0.357 nan 8.290 nan 0.000 0.420 181 L N -0.481 120.801 121.223 0.099 0.000 2.201 181 L HA -0.188 4.152 4.340 0.000 0.000 0.212 181 L C 2.012 178.891 176.870 0.014 0.000 1.105 181 L CA 1.215 56.110 54.840 0.092 0.000 0.775 181 L CB -0.189 41.863 42.059 -0.011 0.000 0.913 181 L HN 0.414 nan 8.230 nan 0.000 0.440 182 Q N -2.459 117.327 119.800 -0.024 0.000 2.211 182 Q HA 0.213 4.553 4.340 0.000 0.000 0.242 182 Q C -0.369 175.363 176.000 -0.447 0.000 0.825 182 Q CA 0.024 55.676 55.803 -0.252 0.000 0.951 182 Q CB 1.260 29.768 28.738 -0.383 0.000 1.130 182 Q HN 0.424 nan 8.270 nan 0.000 0.496 183 H N -0.603 118.602 119.070 0.225 0.000 2.806 183 H HA 0.269 4.825 4.556 0.000 0.000 0.367 183 H C -0.047 175.195 175.328 -0.143 0.000 1.136 183 H CA -0.417 55.675 56.048 0.072 0.000 1.178 183 H CB 1.967 31.723 29.762 -0.010 0.000 1.718 183 H HN -0.038 nan 8.280 nan 0.000 0.540 184 R N 1.468 121.594 120.500 -0.623 0.000 2.119 184 R HA 0.099 4.439 4.340 0.000 0.000 0.222 184 R C -0.340 175.759 176.300 -0.336 0.000 1.088 184 R CA 0.676 56.163 56.100 -1.021 0.000 0.984 184 R CB 0.485 29.972 30.300 -1.356 0.000 0.884 184 R HN 0.232 nan 8.270 nan 0.000 0.447 185 V N 2.041 121.852 119.914 -0.172 0.000 2.443 185 V HA 0.403 4.523 4.120 0.000 0.000 0.293 185 V C -0.657 175.430 176.094 -0.012 0.000 1.021 185 V CA -0.668 61.579 62.300 -0.089 0.000 0.848 185 V CB 1.750 33.516 31.823 -0.095 0.000 0.998 185 V HN 0.082 nan 8.190 nan 0.000 0.424 186 I N 4.679 125.236 120.570 -0.023 0.000 2.498 186 I HA 0.579 4.749 4.170 0.000 0.000 0.290 186 I C -0.691 175.405 176.117 -0.036 0.000 1.032 186 I CA -0.840 60.457 61.300 -0.004 0.000 1.073 186 I CB 2.438 40.438 38.000 -0.001 0.000 1.251 186 I HN 0.276 nan 8.210 nan 0.000 0.426 187 V N 6.804 126.707 119.914 -0.018 0.000 2.459 187 V HA 0.497 4.617 4.120 0.000 0.000 0.295 187 V C -0.151 175.925 176.094 -0.031 0.000 1.029 187 V CA -0.504 61.741 62.300 -0.092 0.000 0.874 187 V CB 2.041 33.732 31.823 -0.220 0.000 0.985 187 V HN 0.458 nan 8.190 nan 0.000 0.438 188 I N 3.779 124.348 120.570 -0.001 0.000 2.389 188 I HA 0.441 4.611 4.170 0.000 0.000 0.288 188 I C -0.993 175.187 176.117 0.105 0.000 0.999 188 I CA -0.248 61.116 61.300 0.106 0.000 1.129 188 I CB 1.793 39.907 38.000 0.189 0.000 1.288 188 I HN 0.523 nan 8.210 nan 0.000 0.444 189 D N 5.295 125.784 120.400 0.149 0.000 2.440 189 D HA 0.434 5.074 4.640 0.000 0.000 0.252 189 D C -0.682 175.787 176.300 0.281 0.000 1.180 189 D CA -0.020 54.094 54.000 0.190 0.000 0.894 189 D CB 1.246 42.179 40.800 0.221 0.000 1.111 189 D HN 0.575 nan 8.370 nan 0.000 0.544 190 S N 1.992 117.819 115.700 0.213 0.000 2.806 190 S HA 0.466 4.936 4.470 0.000 0.000 0.306 190 S C 0.531 175.241 174.600 0.183 0.000 1.167 190 S CA -0.805 57.491 58.200 0.160 0.000 0.847 190 S CB 0.757 64.017 63.200 0.101 0.000 1.216 190 S HN 0.252 nan 8.310 nan 0.000 0.532 191 L N 0.945 122.274 121.223 0.176 0.000 2.627 191 L HA 0.308 4.648 4.340 0.000 0.000 0.232 191 L C 2.284 179.246 176.870 0.154 0.000 1.150 191 L CA 0.054 55.021 54.840 0.212 0.000 0.917 191 L CB -0.422 41.753 42.059 0.193 0.000 1.104 191 L HN 0.825 nan 8.230 nan 0.000 0.445 192 K N 0.992 121.438 120.400 0.077 0.000 2.009 192 K HA -0.200 4.120 4.320 0.000 0.000 0.210 192 K C 1.478 178.093 176.600 0.025 0.000 1.049 192 K CA 1.898 58.201 56.287 0.027 0.000 0.929 192 K CB 0.135 32.614 32.500 -0.035 0.000 0.714 192 K HN 0.254 nan 8.250 nan 0.000 0.440 193 N N 0.097 118.777 118.700 -0.033 0.000 2.467 193 N HA -0.036 4.704 4.740 0.000 0.000 0.184 193 N C 1.388 177.046 175.510 0.246 0.000 1.106 193 N CA 0.397 53.445 53.050 -0.003 0.000 0.892 193 N CB 0.277 38.588 38.487 -0.294 0.000 0.969 193 N HN 0.029 nan 8.380 nan 0.000 0.454 194 V N 0.568 120.688 119.914 0.344 0.000 2.239 194 V HA -0.058 4.062 4.120 0.000 0.000 0.242 194 V C 1.251 177.485 176.094 0.234 0.000 1.038 194 V CA 0.855 63.392 62.300 0.394 0.000 1.002 194 V CB -0.254 31.844 31.823 0.458 0.000 0.641 194 V HN 0.040 nan 8.190 nan 0.000 0.449 208 S N 4.778 120.437 115.700 -0.068 0.000 2.584 208 S HA 0.315 4.786 4.470 0.000 0.000 0.270 208 S C 1.051 175.612 174.600 -0.065 0.000 1.346 208 S CA -0.247 57.886 58.200 -0.112 0.000 1.018 208 S CB 1.283 64.336 63.200 -0.244 0.000 0.899 208 S HN 0.723 nan 8.310 nan 0.000 0.542 209 R N 1.463 121.936 120.500 -0.045 0.000 2.081 209 R HA -0.036 4.304 4.340 0.000 0.000 0.235 209 R C 2.593 178.924 176.300 0.052 0.000 1.131 209 R CA 1.496 57.615 56.100 0.031 0.000 0.960 209 R CB -1.175 29.138 30.300 0.022 0.000 0.856 209 R HN 0.875 nan 8.270 nan 0.000 0.436 210 G N 0.560 109.327 108.800 -0.055 0.000 2.418 210 G HA2 -0.276 3.684 3.960 0.000 0.000 0.217 210 G HA3 -0.276 3.684 3.960 0.000 0.000 0.217 210 G C 1.535 176.448 174.900 0.022 0.000 1.158 210 G CA 0.805 45.906 45.100 0.001 0.000 0.771 210 G HN 0.421 nan 8.290 nan 0.000 0.545 211 A N 0.241 122.874 122.820 -0.311 0.000 1.902 211 A HA 0.081 4.401 4.320 0.000 0.000 0.217 211 A C 2.184 179.876 177.584 0.180 0.000 1.181 211 A CA 1.532 53.561 52.037 -0.014 0.000 0.623 211 A CB -0.547 18.400 19.000 -0.088 0.000 0.818 211 A HN 0.352 nan 8.150 nan 0.000 0.443 212 F N 1.174 121.131 119.950 0.011 0.000 2.186 212 F HA -0.124 4.403 4.527 0.000 0.000 0.299 212 F C 1.709 177.545 175.800 0.060 0.000 1.090 212 F CA 1.725 59.749 58.000 0.039 0.000 1.307 212 F CB -0.187 38.823 39.000 0.016 0.000 1.019 212 F HN 0.232 nan 8.300 nan 0.000 0.489 213 D N 0.211 120.668 120.400 0.095 0.000 2.123 213 D HA -0.190 4.450 4.640 0.000 0.000 0.196 213 D C 2.261 178.554 176.300 -0.011 0.000 0.992 213 D CA 1.247 55.262 54.000 0.026 0.000 0.833 213 D CB -0.605 40.254 40.800 0.098 0.000 0.954 213 D HN 0.295 nan 8.370 nan 0.000 0.455 214 L N 0.476 121.746 121.223 0.078 0.000 2.017 214 L HA -0.125 4.215 4.340 0.000 0.000 0.208 214 L C 2.079 178.942 176.870 -0.012 0.000 1.073 214 L CA 1.294 56.168 54.840 0.057 0.000 0.745 214 L CB -0.470 41.697 42.059 0.181 0.000 0.894 214 L HN 0.020 nan 8.230 nan 0.000 0.432 215 L N -0.906 120.299 121.223 -0.029 0.000 2.083 215 L HA -0.164 4.176 4.340 0.000 0.000 0.209 215 L C 2.494 179.274 176.870 -0.150 0.000 1.083 215 L CA 1.727 56.524 54.840 -0.071 0.000 0.752 215 L CB -1.496 40.519 42.059 -0.073 0.000 0.899 215 L HN 0.344 nan 8.230 nan 0.000 0.433 216 S N -0.451 115.087 115.700 -0.269 0.000 2.406 216 S HA -0.107 4.363 4.470 0.000 0.000 0.228 216 S C 1.345 175.882 174.600 -0.105 0.000 1.020 216 S CA 1.016 59.070 58.200 -0.244 0.000 0.965 216 S CB 0.045 63.033 63.200 -0.354 0.000 0.798 216 S HN 0.462 nan 8.310 nan 0.000 0.488 217 D N 0.724 121.079 120.400 -0.075 0.000 2.394 217 D HA 0.209 4.849 4.640 0.000 0.000 0.226 217 D C 1.717 178.004 176.300 -0.022 0.000 0.990 217 D CA 0.078 54.056 54.000 -0.036 0.000 0.902 217 D CB -0.249 40.526 40.800 -0.041 0.000 1.038 217 D HN 0.260 nan 8.370 nan 0.000 0.499 218 I N 1.222 121.772 120.570 -0.034 0.000 2.226 218 I HA -0.158 4.012 4.170 0.000 0.000 0.245 218 I C 2.110 178.240 176.117 0.021 0.000 1.100 218 I CA 1.435 62.717 61.300 -0.029 0.000 1.374 218 I CB -0.123 37.846 38.000 -0.052 0.000 1.057 218 I HN -0.017 nan 8.210 nan 0.000 0.413 219 G N 0.299 109.114 108.800 0.025 0.000 2.476 219 G HA2 -0.333 3.627 3.960 0.000 0.000 0.218 219 G HA3 -0.333 3.627 3.960 0.000 0.000 0.218 219 G C 1.735 176.685 174.900 0.085 0.000 1.164 219 G CA 0.866 45.995 45.100 0.049 0.000 0.768 219 G HN 0.569 nan 8.290 nan 0.000 0.560 220 A N 0.342 123.213 122.820 0.085 0.000 1.898 220 A HA 0.067 4.387 4.320 0.000 0.000 0.216 220 A C 2.488 180.205 177.584 0.223 0.000 1.181 220 A CA 1.825 53.939 52.037 0.129 0.000 0.620 220 A CB -0.356 18.710 19.000 0.111 0.000 0.819 220 A HN 0.389 nan 8.150 nan 0.000 0.442 221 M N -0.495 119.231 119.600 0.211 0.000 2.080 221 M HA -0.191 4.289 4.480 0.000 0.000 0.260 221 M C 2.536 179.139 176.300 0.505 0.000 1.068 221 M CA 1.681 57.199 55.300 0.363 0.000 1.109 221 M CB -0.396 32.223 32.600 0.032 0.000 1.342 221 M HN 0.489 nan 8.290 nan 0.000 0.405 222 A N 0.081 123.068 122.820 0.278 0.000 1.873 222 A HA -0.006 4.314 4.320 0.000 0.000 0.215 222 A C 2.349 180.087 177.584 0.256 0.000 1.186 222 A CA 1.766 53.955 52.037 0.253 0.000 0.616 222 A CB -1.026 18.064 19.000 0.149 0.000 0.823 222 A HN 0.493 nan 8.150 nan 0.000 0.442 223 A N -0.428 122.516 122.820 0.208 0.000 1.940 223 A HA -0.087 4.233 4.320 0.000 0.000 0.219 223 A C 2.418 180.143 177.584 0.234 0.000 1.176 223 A CA 2.123 54.267 52.037 0.179 0.000 0.631 223 A CB -0.845 18.220 19.000 0.110 0.000 0.814 223 A HN 0.453 nan 8.150 nan 0.000 0.446 224 S N -0.813 115.045 115.700 0.265 0.000 2.382 224 S HA -0.142 4.328 4.470 0.000 0.000 0.228 224 S C 2.075 176.799 174.600 0.207 0.000 1.027 224 S CA 1.592 59.946 58.200 0.256 0.000 0.991 224 S CB -0.263 63.063 63.200 0.210 0.000 0.823 224 S HN 0.634 nan 8.310 nan 0.000 0.469 225 R N 1.054 121.635 120.500 0.135 0.000 2.115 225 R HA 0.080 4.420 4.340 0.000 0.000 0.226 225 R C 1.369 177.791 176.300 0.202 0.000 1.100 225 R CA 1.281 57.375 56.100 -0.011 0.000 0.980 225 R CB -0.635 29.769 30.300 0.174 0.000 0.875 225 R HN 0.405 nan 8.270 nan 0.000 0.445 226 G N -0.755 108.306 108.800 0.435 0.000 2.132 226 G HA2 -0.281 3.679 3.960 0.000 0.000 0.234 226 G HA3 -0.281 3.679 3.960 0.000 0.000 0.234 226 G C 0.281 175.416 174.900 0.393 0.000 0.989 226 G CA 0.308 45.712 45.100 0.507 0.000 0.676 226 G HN 0.613 nan 8.290 nan 0.000 0.522 227 C N -1.040 118.465 119.300 0.341 0.000 2.349 227 C HA 0.903 5.363 4.460 0.000 0.000 0.361 227 C C 0.781 175.842 174.990 0.118 0.000 1.189 227 C CA -1.005 58.126 59.018 0.188 0.000 2.155 227 C CB 1.797 29.674 27.740 0.229 0.000 2.336 227 C HN 0.926 nan 8.230 nan 0.000 0.540 228 V N 2.217 122.152 119.914 0.036 0.000 2.459 228 V HA 0.666 4.786 4.120 0.000 0.000 0.295 228 V C -0.581 175.514 176.094 0.000 0.000 1.029 228 V CA -0.213 62.102 62.300 0.025 0.000 0.874 228 V CB 1.764 33.587 31.823 0.000 0.000 0.985 228 V HN 0.903 nan 8.190 nan 0.000 0.438 229 V N 8.275 128.194 119.914 0.009 0.000 2.357 229 V HA 0.507 4.627 4.120 0.000 0.000 0.284 229 V C -0.149 175.930 176.094 -0.024 0.000 1.018 229 V CA -0.359 61.935 62.300 -0.009 0.000 0.841 229 V CB 1.487 33.310 31.823 -0.000 0.000 0.991 229 V HN 0.711 nan 8.190 nan 0.000 0.437 230 I N 4.768 125.303 120.570 -0.059 0.000 2.359 230 I HA 0.693 4.863 4.170 0.000 0.000 0.284 230 I C 0.328 176.403 176.117 -0.069 0.000 1.018 230 I CA -0.269 60.978 61.300 -0.087 0.000 1.173 230 I CB 1.426 39.324 38.000 -0.171 0.000 1.326 230 I HN 0.644 nan 8.210 nan 0.000 0.462 231 A N 4.757 127.562 122.820 -0.026 0.000 2.331 231 A HA 0.717 5.037 4.320 0.000 0.000 0.320 231 A C 0.047 177.645 177.584 0.022 0.000 1.138 231 A CA -0.558 51.493 52.037 0.023 0.000 0.790 231 A CB 1.129 20.171 19.000 0.070 0.000 1.206 231 A HN 0.680 nan 8.150 nan 0.000 0.470 232 S N 1.415 117.135 115.700 0.034 0.000 2.565 232 S HA 0.658 5.128 4.470 0.000 0.000 0.274 232 S C -0.586 174.061 174.600 0.079 0.000 1.309 232 S CA -0.424 57.803 58.200 0.045 0.000 1.043 232 S CB 1.134 64.363 63.200 0.048 0.000 0.939 232 S HN 1.328 nan 8.310 nan 0.000 0.504 233 L N 2.703 123.976 121.223 0.083 0.000 2.504 233 L HA 0.531 4.871 4.340 0.000 0.000 0.265 233 L C -1.284 175.637 176.870 0.086 0.000 0.975 233 L CA -0.384 54.508 54.840 0.087 0.000 0.864 233 L CB 1.485 43.596 42.059 0.088 0.000 1.212 233 L HN 0.732 nan 8.230 nan 0.000 0.416 234 N N 5.522 124.267 118.700 0.074 0.000 2.529 234 N HA 0.426 5.166 4.740 0.000 0.000 0.278 234 N C -2.490 173.052 175.510 0.055 0.000 1.146 234 N CA -1.413 51.677 53.050 0.067 0.000 0.980 234 N CB 1.027 39.544 38.487 0.051 0.000 1.124 234 N HN 0.399 nan 8.380 nan 0.000 0.458 235 P HA 0.033 nan 4.420 nan 0.000 0.276 235 P C 0.534 177.851 177.300 0.028 0.000 1.264 235 P CA -0.045 63.078 63.100 0.038 0.000 0.769 235 P CB 0.740 32.459 31.700 0.033 0.000 0.840 236 T N 1.721 116.289 114.554 0.024 0.000 2.867 236 T HA -0.022 4.328 4.350 0.000 0.000 0.268 236 T C 0.947 175.654 174.700 0.011 0.000 1.057 236 T CA 1.003 63.111 62.100 0.014 0.000 1.136 236 T CB -0.108 68.766 68.868 0.010 0.000 0.874 236 T HN 0.431 nan 8.240 nan 0.000 0.466 237 S N 1.731 117.440 115.700 0.014 0.000 2.634 237 S HA 0.204 4.675 4.470 0.000 0.000 0.254 237 S C 0.530 175.136 174.600 0.009 0.000 1.299 237 S CA -0.731 57.475 58.200 0.011 0.000 0.974 237 S CB 0.017 63.225 63.200 0.014 0.000 1.001 237 S HN 0.556 nan 8.310 nan 0.000 0.584 238 N N 1.281 119.985 118.700 0.006 0.000 2.207 238 N HA 0.014 4.754 4.740 0.000 0.000 0.223 238 N C -0.442 175.071 175.510 0.005 0.000 1.339 238 N CA 0.285 53.338 53.050 0.004 0.000 0.889 238 N CB 0.128 38.616 38.487 0.002 0.000 1.128 238 N HN 0.456 nan 8.380 nan 0.000 0.456 239 D N -0.243 120.158 120.400 0.001 0.000 3.134 239 D HA 0.032 4.672 4.640 0.000 0.000 0.248 239 D C 0.153 176.452 176.300 -0.003 0.000 1.273 239 D CA 0.201 54.200 54.000 -0.002 0.000 0.904 239 D CB -0.089 40.708 40.800 -0.007 0.000 1.089 239 D HN 0.489 nan 8.370 nan 0.000 0.478 240 D N 0.741 121.141 120.400 0.000 0.000 2.844 240 D HA 0.053 4.693 4.640 0.000 0.000 0.271 240 D C 1.145 177.446 176.300 0.001 0.000 1.386 240 D CA 0.502 54.502 54.000 -0.000 0.000 1.053 240 D CB 0.705 41.506 40.800 0.002 0.000 1.107 240 D HN 0.041 nan 8.370 nan 0.000 0.395 241 K N -1.648 118.755 120.400 0.004 0.000 1.999 241 K HA 0.167 4.487 4.320 0.000 0.000 0.135 241 K C 1.145 177.751 176.600 0.009 0.000 1.975 241 K CA 0.102 56.392 56.287 0.005 0.000 0.980 241 K CB -0.389 32.113 32.500 0.003 0.000 2.013 241 K HN 0.113 nan 8.250 nan 0.000 0.408 242 I N 1.129 121.705 120.570 0.011 0.000 2.567 242 I HA -0.236 3.934 4.170 0.000 0.000 0.257 242 I C 1.839 177.967 176.117 0.019 0.000 1.184 242 I CA 0.889 62.198 61.300 0.015 0.000 1.451 242 I CB -0.105 37.904 38.000 0.015 0.000 1.089 242 I HN -0.002 nan 8.210 nan 0.000 0.441 243 V N 0.972 120.895 119.914 0.016 0.000 2.282 243 V HA -0.331 3.789 4.120 0.000 0.000 0.249 243 V C 2.596 178.702 176.094 0.020 0.000 1.057 243 V CA 2.369 64.680 62.300 0.018 0.000 1.032 243 V CB -0.585 31.243 31.823 0.010 0.000 0.645 243 V HN 0.458 nan 8.190 nan 0.000 0.447 244 E N 0.238 120.447 120.200 0.015 0.000 2.077 244 E HA -0.195 4.155 4.350 0.000 0.000 0.193 244 E C 1.997 178.610 176.600 0.021 0.000 0.989 244 E CA 1.487 57.897 56.400 0.015 0.000 0.800 244 E CB -0.450 29.257 29.700 0.011 0.000 0.746 244 E HN 0.571 nan 8.360 nan 0.000 0.452 245 L N -0.581 120.655 121.223 0.023 0.000 2.046 245 L HA -0.169 4.171 4.340 0.000 0.000 0.208 245 L C 2.445 179.336 176.870 0.036 0.000 1.077 245 L CA 1.016 55.873 54.840 0.028 0.000 0.747 245 L CB -0.390 41.686 42.059 0.027 0.000 0.896 245 L HN 0.089 nan 8.230 nan 0.000 0.432 246 V N -0.296 119.640 119.914 0.037 0.000 2.343 246 V HA -0.292 3.828 4.120 0.000 0.000 0.247 246 V C 2.459 178.581 176.094 0.046 0.000 1.051 246 V CA 1.721 64.048 62.300 0.046 0.000 1.036 246 V CB -0.546 31.305 31.823 0.047 0.000 0.654 246 V HN 0.407 nan 8.190 nan 0.000 0.451 247 K N -0.088 120.336 120.400 0.039 0.000 2.032 247 K HA -0.222 4.098 4.320 0.000 0.000 0.209 247 K C 2.197 178.816 176.600 0.033 0.000 1.048 247 K CA 1.893 58.202 56.287 0.036 0.000 0.927 247 K CB -0.220 32.297 32.500 0.028 0.000 0.712 247 K HN 0.560 nan 8.250 nan 0.000 0.441 248 E N 0.456 120.675 120.200 0.031 0.000 2.038 248 E HA -0.221 4.129 4.350 0.000 0.000 0.195 248 E C 2.079 178.701 176.600 0.036 0.000 1.000 248 E CA 1.301 57.718 56.400 0.030 0.000 0.803 248 E CB -0.172 29.546 29.700 0.029 0.000 0.750 248 E HN 0.343 nan 8.360 nan 0.000 0.448 249 A N 0.864 123.711 122.820 0.045 0.000 1.908 249 A HA -0.219 4.101 4.320 0.000 0.000 0.218 249 A C 2.350 179.963 177.584 0.048 0.000 1.181 249 A CA 1.914 53.984 52.037 0.055 0.000 0.627 249 A CB -0.549 18.492 19.000 0.069 0.000 0.818 249 A HN 0.141 nan 8.150 nan 0.000 0.445 250 S N -0.928 114.800 115.700 0.047 0.000 2.348 250 S HA -0.152 4.318 4.470 0.000 0.000 0.221 250 S C 2.117 176.737 174.600 0.033 0.000 1.033 250 S CA 1.181 59.408 58.200 0.044 0.000 1.010 250 S CB -0.385 62.845 63.200 0.050 0.000 0.891 250 S HN 0.627 nan 8.310 nan 0.000 0.442 251 R N 1.265 121.782 120.500 0.028 0.000 2.096 251 R HA -0.144 4.196 4.340 0.000 0.000 0.240 251 R C 2.387 178.696 176.300 0.015 0.000 1.139 251 R CA 1.545 57.656 56.100 0.018 0.000 0.952 251 R CB -0.586 29.723 30.300 0.015 0.000 0.854 251 R HN 0.401 nan 8.270 nan 0.000 0.436 252 A N 0.705 123.537 122.820 0.020 0.000 1.940 252 A HA -0.164 4.156 4.320 0.000 0.000 0.219 252 A C 1.321 178.913 177.584 0.013 0.000 1.176 252 A CA 1.861 53.909 52.037 0.019 0.000 0.631 252 A CB -0.347 18.670 19.000 0.028 0.000 0.814 252 A HN 0.515 nan 8.150 nan 0.000 0.446 253 N N -0.707 118.001 118.700 0.013 0.000 2.238 253 N HA 0.161 4.901 4.740 0.000 0.000 0.222 253 N C -0.352 175.163 175.510 0.009 0.000 1.133 253 N CA 0.515 53.567 53.050 0.003 0.000 0.854 253 N CB 0.615 39.096 38.487 -0.009 0.000 1.041 253 N HN 0.468 nan 8.380 nan 0.000 0.510 254 S N -2.578 113.130 115.700 0.013 0.000 2.599 254 S HA 0.402 4.872 4.470 0.000 0.000 0.294 254 S C 0.763 175.368 174.600 0.010 0.000 1.094 254 S CA -0.693 57.516 58.200 0.016 0.000 0.931 254 S CB 1.785 64.998 63.200 0.021 0.000 1.093 254 S HN -0.034 nan 8.310 nan 0.000 0.488 255 T N 1.490 116.052 114.554 0.014 0.000 2.896 255 T HA 0.200 4.550 4.350 0.000 0.000 0.263 255 T C 0.455 175.150 174.700 -0.008 0.000 1.050 255 T CA 0.753 62.855 62.100 0.004 0.000 1.140 255 T CB -0.211 68.670 68.868 0.022 0.000 0.877 255 T HN 0.631 nan 8.240 nan 0.000 0.457 256 S N 0.425 116.131 115.700 0.010 0.000 2.570 256 S HA 0.726 5.196 4.470 0.000 0.000 0.286 256 S C -1.473 173.133 174.600 0.010 0.000 1.099 256 S CA -0.803 57.401 58.200 0.005 0.000 0.913 256 S CB 2.417 65.640 63.200 0.038 0.000 1.085 256 S HN 0.181 nan 8.310 nan 0.000 0.480 257 L N 2.469 123.692 121.223 0.001 0.000 2.362 257 L HA 0.745 5.085 4.340 0.000 0.000 0.275 257 L C -1.466 175.414 176.870 0.017 0.000 0.998 257 L CA -0.463 54.386 54.840 0.015 0.000 0.820 257 L CB 1.736 43.803 42.059 0.014 0.000 1.270 257 L HN 0.503 nan 8.230 nan 0.000 0.415 258 V N 6.142 126.082 119.914 0.043 0.000 2.409 258 V HA 0.565 4.685 4.120 0.000 0.000 0.291 258 V C -0.209 176.006 176.094 0.202 0.000 1.020 258 V CA -0.508 61.843 62.300 0.084 0.000 0.848 258 V CB 1.473 33.304 31.823 0.013 0.000 0.990 258 V HN 0.697 nan 8.190 nan 0.000 0.430 259 I N 1.976 122.700 120.570 0.257 0.000 2.647 259 I HA 0.786 4.956 4.170 0.000 0.000 0.295 259 I C 0.331 176.562 176.117 0.190 0.000 1.078 259 I CA -0.561 60.880 61.300 0.236 0.000 1.048 259 I CB 2.425 40.478 38.000 0.089 0.000 1.239 259 I HN 0.588 nan 8.210 nan 0.000 0.421 260 S N 3.364 119.022 115.700 -0.070 0.000 2.589 260 S HA 0.548 5.018 4.470 0.000 0.000 0.265 260 S C 0.287 174.674 174.600 -0.355 0.000 1.342 260 S CA 0.150 57.946 58.200 -0.674 0.000 1.005 260 S CB 1.064 63.814 63.200 -0.751 0.000 0.909 260 S HN 0.949 nan 8.310 nan 0.000 0.555 261 T N -2.163 112.147 114.554 -0.406 0.000 2.831 261 T HA 0.450 4.800 4.350 0.000 0.000 0.287 261 T C 0.054 174.640 174.700 -0.191 0.000 1.070 261 T CA -0.736 61.231 62.100 -0.221 0.000 1.010 261 T CB 0.810 69.579 68.868 -0.164 0.000 1.264 261 T HN 0.353 nan 8.240 nan 0.000 0.532 262 D N 0.124 120.453 120.400 -0.119 0.000 2.203 262 D HA -0.033 4.607 4.640 0.000 0.000 0.199 262 D C 0.747 176.995 176.300 -0.087 0.000 0.997 262 D CA 1.060 55.008 54.000 -0.087 0.000 0.863 262 D CB -0.371 40.395 40.800 -0.057 0.000 0.928 262 D HN 0.368 nan 8.370 nan 0.000 0.458 263 V N 1.780 121.634 119.914 -0.101 0.000 2.394 263 V HA 0.073 4.193 4.120 0.000 0.000 0.282 263 V C -0.171 175.863 176.094 -0.100 0.000 1.031 263 V CA -0.948 61.307 62.300 -0.076 0.000 0.881 263 V CB 1.657 33.450 31.823 -0.048 0.000 0.982 263 V HN -0.101 nan 8.190 nan 0.000 0.451 264 D N 4.064 124.430 120.400 -0.057 0.000 2.570 264 D HA 0.270 4.910 4.640 0.000 0.000 0.243 264 D C 1.245 177.530 176.300 -0.025 0.000 1.171 264 D CA 2.020 56.000 54.000 -0.034 0.000 0.879 264 D CB 0.567 41.376 40.800 0.014 0.000 1.143 264 D HN 1.013 nan 8.370 nan 0.000 0.511 265 G N 2.688 111.461 108.800 -0.045 0.000 2.179 265 G HA2 -0.329 3.631 3.960 0.000 0.000 0.260 265 G HA3 -0.329 3.631 3.960 0.000 0.000 0.260 265 G C 0.394 175.305 174.900 0.017 0.000 0.977 265 G CA 0.393 45.504 45.100 0.017 0.000 0.641 265 G HN 0.587 nan 8.290 nan 0.000 0.533 266 E N -0.538 119.581 120.200 -0.135 0.000 2.216 266 E HA 0.579 4.929 4.350 0.000 0.000 0.279 266 E C -0.671 175.762 176.600 -0.278 0.000 0.997 266 E CA -1.077 55.281 56.400 -0.071 0.000 0.817 266 E CB 0.737 30.407 29.700 -0.050 0.000 1.096 266 E HN 0.281 nan 8.360 nan 0.000 0.393 267 W N 1.783 123.068 121.300 -0.026 0.000 2.950 267 W HA 0.325 4.985 4.660 0.000 0.000 0.340 267 W C -0.599 175.887 176.519 -0.055 0.000 1.139 267 W CA -0.648 56.676 57.345 -0.035 0.000 1.188 267 W CB 1.653 31.091 29.460 -0.037 0.000 1.426 267 W HN 0.409 nan 8.180 nan 0.000 0.531 268 Q N 1.348 121.240 119.800 0.153 0.000 2.316 268 Q HA 0.673 5.013 4.340 0.000 0.000 0.264 268 Q C -1.432 174.548 176.000 -0.033 0.000 0.987 268 Q CA -0.575 55.238 55.803 0.016 0.000 0.852 268 Q CB 1.860 30.594 28.738 -0.007 0.000 1.287 268 Q HN 0.398 nan 8.270 nan 0.000 0.448 269 V N 5.179 124.960 119.914 -0.223 0.000 2.417 269 V HA 0.416 4.536 4.120 0.000 0.000 0.291 269 V C -0.914 175.026 176.094 -0.257 0.000 1.024 269 V CA -0.734 61.395 62.300 -0.285 0.000 0.861 269 V CB 1.273 32.748 31.823 -0.580 0.000 0.985 269 V HN 0.637 nan 8.190 nan 0.000 0.436 270 L N 4.623 125.769 121.223 -0.128 0.000 2.316 270 L HA 0.611 4.951 4.340 0.000 0.000 0.280 270 L C 0.211 177.032 176.870 -0.083 0.000 1.006 270 L CA 0.093 54.877 54.840 -0.093 0.000 0.836 270 L CB 1.834 43.861 42.059 -0.053 0.000 1.221 270 L HN 0.584 nan 8.230 nan 0.000 0.418 271 T N 2.357 116.848 114.554 -0.105 0.000 2.792 271 T HA 0.488 4.838 4.350 0.000 0.000 0.280 271 T C 0.100 174.686 174.700 -0.190 0.000 0.990 271 T CA -0.716 61.304 62.100 -0.134 0.000 0.960 271 T CB 1.015 69.783 68.868 -0.166 0.000 0.939 271 T HN 0.341 nan 8.240 nan 0.000 0.439 272 R N 1.986 122.386 120.500 -0.166 0.000 2.210 272 R HA 0.270 4.610 4.340 0.000 0.000 0.338 272 R C 1.565 177.683 176.300 -0.302 0.000 1.062 272 R CA -0.253 55.739 56.100 -0.180 0.000 0.902 272 R CB 0.302 30.542 30.300 -0.101 0.000 1.050 272 R HN 0.779 nan 8.270 nan 0.000 0.461 273 T N -0.881 113.415 114.554 -0.430 0.000 3.100 273 T HA 0.234 4.585 4.350 0.000 0.000 0.253 273 T C 0.907 175.388 174.700 -0.366 0.000 1.118 273 T CA 0.296 61.954 62.100 -0.737 0.000 1.058 273 T CB 0.414 68.724 68.868 -0.930 0.000 0.953 273 T HN 0.665 nan 8.240 nan 0.000 0.515 274 G N 0.502 109.181 108.800 -0.202 0.000 2.320 274 G HA2 0.284 4.244 3.960 0.000 0.000 0.297 274 G HA3 0.284 4.244 3.960 0.000 0.000 0.297 274 G C -1.755 173.100 174.900 -0.074 0.000 1.344 274 G CA -0.900 44.131 45.100 -0.115 0.000 0.851 274 G HN 0.321 nan 8.290 nan 0.000 0.567 275 E N 0.123 120.290 120.200 -0.056 0.000 2.406 275 E HA 0.384 4.734 4.350 0.000 0.000 0.258 275 E C 1.418 178.010 176.600 -0.013 0.000 1.043 275 E CA 1.071 57.454 56.400 -0.028 0.000 0.929 275 E CB -0.180 29.506 29.700 -0.024 0.000 0.969 275 E HN 2.201 nan 8.360 nan 0.000 0.462 276 G N 4.060 112.863 108.800 0.005 0.000 2.175 276 G HA2 -0.290 3.670 3.960 0.000 0.000 0.265 276 G HA3 -0.290 3.670 3.960 0.000 0.000 0.265 276 G C 0.224 175.134 174.900 0.017 0.000 0.979 276 G CA 0.637 45.752 45.100 0.025 0.000 0.663 276 G HN 0.468 nan 8.290 nan 0.000 0.533 277 L N -0.614 120.607 121.223 -0.004 0.000 2.416 277 L HA 0.464 4.804 4.340 0.000 0.000 0.263 277 L C 1.174 178.040 176.870 -0.007 0.000 1.065 277 L CA -0.978 53.871 54.840 0.014 0.000 0.798 277 L CB 0.659 42.726 42.059 0.013 0.000 1.267 277 L HN 0.238 nan 8.230 nan 0.000 0.467 278 Q N 0.835 120.648 119.800 0.022 0.000 2.315 278 Q HA 0.020 4.360 4.340 0.000 0.000 0.289 278 Q C -0.761 175.202 176.000 -0.061 0.000 1.044 278 Q CA 0.344 56.150 55.803 0.006 0.000 0.920 278 Q CB 0.587 29.360 28.738 0.057 0.000 1.214 278 Q HN 0.370 nan 8.270 nan 0.000 0.392 279 R N 3.511 123.978 120.500 -0.054 0.000 2.312 279 R HA 0.413 4.753 4.340 0.000 0.000 0.311 279 R C -0.659 175.603 176.300 -0.064 0.000 1.004 279 R CA -0.371 55.679 56.100 -0.083 0.000 0.902 279 R CB 0.808 31.072 30.300 -0.060 0.000 1.073 279 R HN 0.531 nan 8.270 nan 0.000 0.457 280 L N 1.109 122.278 121.223 -0.091 0.000 2.344 280 L HA 0.541 4.881 4.340 0.000 0.000 0.272 280 L C 0.339 177.189 176.870 -0.034 0.000 1.035 280 L CA -0.679 54.139 54.840 -0.037 0.000 0.807 280 L CB 2.023 44.068 42.059 -0.023 0.000 1.237 280 L HN 0.520 nan 8.230 nan 0.000 0.442 281 T N 1.080 115.634 114.554 -0.001 0.000 2.893 281 T HA 0.579 4.929 4.350 0.000 0.000 0.293 281 T C -1.124 173.585 174.700 0.014 0.000 1.027 281 T CA -0.452 61.625 62.100 -0.038 0.000 0.988 281 T CB 0.744 69.593 68.868 -0.032 0.000 1.043 281 T HN 0.835 nan 8.240 nan 0.000 0.461 282 H N 0.585 119.572 119.070 -0.139 0.000 2.990 282 H HA 0.645 5.201 4.556 0.000 0.000 0.336 282 H C -1.214 174.053 175.328 -0.102 0.000 1.306 282 H CA -0.830 55.110 56.048 -0.180 0.000 1.118 282 H CB 1.140 30.582 29.762 -0.533 0.000 1.856 282 H HN 0.684 nan 8.280 nan 0.000 0.538 283 T N 0.228 114.812 114.554 0.050 0.000 2.888 283 T HA 0.547 4.897 4.350 0.000 0.000 0.284 283 T C -0.534 174.268 174.700 0.169 0.000 1.017 283 T CA -0.929 61.208 62.100 0.061 0.000 1.022 283 T CB 1.521 70.435 68.868 0.077 0.000 1.013 283 T HN 0.232 nan 8.240 nan 0.000 0.465 284 L N 2.676 124.005 121.223 0.176 0.000 2.322 284 L HA 0.493 4.833 4.340 0.000 0.000 0.281 284 L C -0.178 176.803 176.870 0.185 0.000 1.014 284 L CA -0.466 54.502 54.840 0.213 0.000 0.815 284 L CB 1.755 43.937 42.059 0.206 0.000 1.247 284 L HN 0.694 nan 8.230 nan 0.000 0.421 285 Q N 2.204 122.083 119.800 0.131 0.000 2.293 285 Q HA 0.704 5.044 4.340 0.000 0.000 0.261 285 Q C -0.100 175.786 176.000 -0.189 0.000 0.960 285 Q CA -0.409 55.430 55.803 0.060 0.000 0.882 285 Q CB 2.058 30.887 28.738 0.151 0.000 1.275 285 Q HN 0.745 nan 8.270 nan 0.000 0.445 286 T N -1.807 112.603 114.554 -0.240 0.000 2.883 286 T HA 0.861 5.212 4.350 0.000 0.000 0.296 286 T C -0.442 174.035 174.700 -0.371 0.000 1.117 286 T CA -0.752 61.085 62.100 -0.438 0.000 1.006 286 T CB 1.774 70.541 68.868 -0.169 0.000 1.191 286 T HN 0.556 nan 8.240 nan 0.000 0.508 287 S N 0.204 115.713 115.700 -0.318 0.000 2.550 287 S HA 0.653 5.123 4.470 0.000 0.000 0.270 287 S C -1.789 172.744 174.600 -0.112 0.000 1.145 287 S CA -1.025 57.140 58.200 -0.059 0.000 0.852 287 S CB 0.743 64.091 63.200 0.246 0.000 1.119 287 S HN 0.716 nan 8.310 nan 0.000 0.465 288 Y N 0.793 121.144 120.300 0.084 0.000 2.310 288 Y HA 0.678 5.228 4.550 0.000 0.000 0.326 288 Y C 1.232 177.165 175.900 0.055 0.000 1.151 288 Y CA 0.564 58.703 58.100 0.064 0.000 1.195 288 Y CB 1.465 39.959 38.460 0.056 0.000 1.210 288 Y HN 1.098 nan 8.280 nan 0.000 0.483 289 G N 1.180 110.105 108.800 0.208 0.000 2.890 289 G HA2 0.325 4.285 3.960 0.000 0.000 0.189 289 G HA3 0.325 4.285 3.960 0.000 0.000 0.189 289 G C -0.838 174.097 174.900 0.057 0.000 1.342 289 G CA -0.875 44.289 45.100 0.107 0.000 1.026 289 G HN 0.587 nan 8.290 nan 0.000 0.579 290 E N 0.210 120.381 120.200 -0.048 0.000 2.398 290 E HA 0.158 4.508 4.350 0.000 0.000 0.263 290 E C -0.302 176.199 176.600 -0.165 0.000 1.046 290 E CA -0.121 56.139 56.400 -0.234 0.000 0.908 290 E CB 0.227 29.652 29.700 -0.460 0.000 0.963 290 E HN 0.505 nan 8.360 nan 0.000 0.431 291 H N 1.135 120.224 119.070 0.031 0.000 2.820 291 H HA -0.173 4.383 4.556 0.000 0.000 0.295 291 H C 0.064 175.414 175.328 0.037 0.000 1.187 291 H CA 0.684 56.744 56.048 0.020 0.000 1.144 291 H CB -2.172 27.600 29.762 0.017 0.000 1.354 291 H HN 0.618 nan 8.280 nan 0.000 0.395 292 S N -2.922 112.852 115.700 0.122 0.000 3.476 292 S HA -0.181 4.289 4.470 0.000 0.000 0.309 292 S C 0.776 175.579 174.600 0.339 0.000 1.222 292 S CA 0.683 58.977 58.200 0.156 0.000 0.922 292 S CB -1.339 61.873 63.200 0.020 0.000 1.023 292 S HN 0.400 nan 8.310 nan 0.000 0.591 293 V N 1.827 121.886 119.914 0.243 0.000 2.479 293 V HA 0.263 4.383 4.120 0.000 0.000 0.281 293 V C 0.379 176.566 176.094 0.155 0.000 1.031 293 V CA -0.084 62.319 62.300 0.172 0.000 1.038 293 V CB 1.001 32.893 31.823 0.115 0.000 0.981 293 V HN 0.425 nan 8.190 nan 0.000 0.478 294 L N 5.931 127.184 121.223 0.050 0.000 2.312 294 L HA 0.546 4.886 4.340 0.000 0.000 0.281 294 L C 0.360 177.178 176.870 -0.087 0.000 1.070 294 L CA 0.743 55.499 54.840 -0.141 0.000 0.805 294 L CB 1.745 43.641 42.059 -0.272 0.000 1.174 294 L HN 0.709 nan 8.230 nan 0.000 0.434 295 T N 5.836 120.339 114.554 -0.084 0.000 2.797 295 T HA 0.541 4.891 4.350 0.000 0.000 0.279 295 T C -0.107 174.544 174.700 -0.081 0.000 0.991 295 T CA -0.224 61.870 62.100 -0.010 0.000 0.979 295 T CB 0.842 69.776 68.868 0.109 0.000 0.943 295 T HN 0.368 nan 8.240 nan 0.000 0.444 296 I N 3.575 124.147 120.570 0.003 0.000 2.325 296 I HA 0.227 4.397 4.170 0.000 0.000 0.291 296 I C 0.649 176.877 176.117 0.184 0.000 1.019 296 I CA -0.610 60.712 61.300 0.037 0.000 1.302 296 I CB 0.432 38.538 38.000 0.177 0.000 1.401 296 I HN 0.634 nan 8.210 nan 0.000 0.485 297 H N 4.328 123.472 119.070 0.123 0.000 2.707 297 H HA 0.190 4.747 4.556 0.000 0.000 0.359 297 H C 0.388 175.747 175.328 0.051 0.000 1.113 297 H CA -0.431 55.664 56.048 0.079 0.000 1.422 297 H CB 1.239 31.038 29.762 0.062 0.000 1.443 297 H HN 0.581 nan 8.280 nan 0.000 0.591 298 T N 0.248 114.866 114.554 0.108 0.000 3.115 298 T HA -0.025 4.325 4.350 0.000 0.000 0.256 298 T C 1.833 176.515 174.700 -0.030 0.000 0.970 298 T CA 0.258 62.331 62.100 -0.044 0.000 1.010 298 T CB 0.212 68.927 68.868 -0.255 0.000 1.151 298 T HN 0.450 nan 8.240 nan 0.000 0.479 299 S N 0.181 115.867 115.700 -0.022 0.000 2.438 299 S HA 0.540 5.010 4.470 0.000 0.000 0.220 299 S C 0.570 175.160 174.600 -0.017 0.000 1.045 299 S CA 1.318 59.499 58.200 -0.032 0.000 0.940 299 S CB 0.142 63.318 63.200 -0.040 0.000 0.863 299 S HN 0.689 nan 8.310 nan 0.000 0.539 300 K N 0.000 120.385 120.400 -0.026 0.000 2.780 300 K HA 0.000 4.320 4.320 0.000 0.000 0.191 300 K CA 0.000 nan 56.287 nan 0.000 0.838 300 K CB 0.000 nan 32.500 nan 0.000 1.064 300 K HN 0.000 nan 8.250 nan 0.000 0.543