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 5cna_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVDKR LSAVVSYPNA DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FEATFTFLIK DATA SEQUENCE SPDSHPADGI AFFISNIDSS IPSGSTGRLL GLFPDAN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.588 177.584 0.007 0.000 1.274 1 A CA 0.000 52.042 52.037 0.008 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 D N 1.510 121.905 120.400 -0.008 0.000 2.344 2 D HA 0.517 5.157 4.640 0.000 0.000 0.244 2 D C -0.594 175.716 176.300 0.016 0.000 1.134 2 D CA 0.611 54.603 54.000 -0.014 0.000 0.930 2 D CB 0.855 41.616 40.800 -0.066 0.000 1.175 2 D HN 0.248 nan 8.370 nan 0.000 0.437 3 T N 1.699 116.271 114.554 0.031 0.000 2.788 3 T HA 0.413 4.763 4.350 0.000 0.000 0.296 3 T C -0.073 174.661 174.700 0.057 0.000 1.009 3 T CA -0.590 61.549 62.100 0.065 0.000 0.949 3 T CB 0.410 69.327 68.868 0.081 0.000 0.946 3 T HN 0.106 nan 8.240 nan 0.000 0.453 4 I N 3.602 124.214 120.570 0.071 0.000 2.474 4 I HA 0.519 4.689 4.170 0.000 0.000 0.294 4 I C -0.347 175.855 176.117 0.142 0.000 1.005 4 I CA -0.993 60.331 61.300 0.040 0.000 1.113 4 I CB 1.928 39.803 38.000 -0.209 0.000 1.289 4 I HN 0.284 nan 8.210 nan 0.000 0.436 5 V N 5.055 125.043 119.914 0.124 0.000 2.483 5 V HA 0.847 4.967 4.120 0.000 0.000 0.297 5 V C -0.039 176.146 176.094 0.152 0.000 1.027 5 V CA -0.368 62.024 62.300 0.155 0.000 0.855 5 V CB 1.755 33.658 31.823 0.133 0.000 0.995 5 V HN 0.945 nan 8.190 nan 0.000 0.424 6 A N 4.356 127.297 122.820 0.201 0.000 2.566 6 A HA 0.923 5.244 4.320 0.000 0.000 0.292 6 A C -1.518 176.207 177.584 0.234 0.000 1.112 6 A CA -0.597 51.561 52.037 0.203 0.000 0.707 6 A CB 2.314 21.419 19.000 0.176 0.000 1.302 6 A HN 0.600 nan 8.150 nan 0.000 0.409 7 V N 2.279 122.355 119.914 0.270 0.000 2.349 7 V HA 0.373 4.494 4.120 0.000 0.000 0.284 7 V C -0.229 175.967 176.094 0.169 0.000 1.014 7 V CA -0.336 62.107 62.300 0.238 0.000 0.826 7 V CB 1.090 33.103 31.823 0.317 0.000 1.009 7 V HN 0.998 nan 8.190 nan 0.000 0.431 8 E N 5.349 125.607 120.200 0.096 0.000 2.222 8 E HA 0.672 5.023 4.350 0.000 0.000 0.272 8 E C -1.341 175.203 176.600 -0.094 0.000 0.982 8 E CA -0.990 55.429 56.400 0.031 0.000 0.842 8 E CB 1.889 31.622 29.700 0.056 0.000 1.144 8 E HN 0.325 nan 8.360 nan 0.000 0.397 9 L N 2.804 123.924 121.223 -0.170 0.000 2.371 9 L HA 0.227 4.567 4.340 0.000 0.000 0.262 9 L C -0.697 176.143 176.870 -0.049 0.000 1.054 9 L CA -0.383 54.209 54.840 -0.414 0.000 0.924 9 L CB 0.598 42.256 42.059 -0.669 0.000 1.295 9 L HN 0.608 nan 8.230 nan 0.000 0.441 10 D N 0.740 121.101 120.400 -0.064 0.000 2.352 10 D HA 0.085 4.726 4.640 0.000 0.000 0.245 10 D C 1.329 177.693 176.300 0.106 0.000 1.224 10 D CA 0.144 54.102 54.000 -0.069 0.000 0.879 10 D CB 1.215 41.749 40.800 -0.444 0.000 1.057 10 D HN 0.582 nan 8.370 nan 0.000 0.491 11 T N 1.195 115.885 114.554 0.228 0.000 3.067 11 T HA -0.031 4.319 4.350 0.000 0.000 0.261 11 T C 0.665 175.491 174.700 0.210 0.000 1.110 11 T CA 0.298 62.523 62.100 0.208 0.000 1.113 11 T CB -0.103 68.886 68.868 0.201 0.000 0.917 11 T HN 0.344 nan 8.240 nan 0.000 0.499 12 Y N 3.449 123.805 120.300 0.092 0.000 2.331 12 Y HA 0.483 5.033 4.550 0.000 0.000 0.334 12 Y C -2.837 173.137 175.900 0.124 0.000 0.960 12 Y CA -3.043 55.116 58.100 0.097 0.000 1.130 12 Y CB 2.062 40.586 38.460 0.108 0.000 1.164 12 Y HN -0.058 nan 8.280 nan 0.000 0.458 13 P HA 0.197 nan 4.420 nan 0.000 0.282 13 P C -1.456 175.725 177.300 -0.198 0.000 1.262 13 P CA -0.203 62.809 63.100 -0.147 0.000 0.773 13 P CB 0.837 32.417 31.700 -0.200 0.000 0.879 14 N N 1.289 119.993 118.700 0.008 0.000 2.851 14 N HA 0.100 4.840 4.740 0.000 0.000 0.248 14 N C 1.299 176.807 175.510 -0.004 0.000 1.221 14 N CA -0.302 52.786 53.050 0.064 0.000 0.847 14 N CB 0.495 39.073 38.487 0.152 0.000 1.150 14 N HN 0.332 nan 8.380 nan 0.000 0.507 15 T N -2.497 112.026 114.554 -0.052 0.000 2.849 15 T HA -0.184 4.167 4.350 0.000 0.000 0.270 15 T C 1.171 175.845 174.700 -0.044 0.000 1.066 15 T CA 1.092 63.149 62.100 -0.071 0.000 1.130 15 T CB 0.022 68.840 68.868 -0.083 0.000 0.864 15 T HN 0.241 nan 8.240 nan 0.000 0.481 16 D N 1.996 122.385 120.400 -0.018 0.000 2.218 16 D HA -0.016 4.625 4.640 0.000 0.000 0.204 16 D C 1.633 177.923 176.300 -0.016 0.000 0.976 16 D CA 1.099 55.092 54.000 -0.012 0.000 0.853 16 D CB -0.131 40.672 40.800 0.004 0.000 0.939 16 D HN 0.722 nan 8.370 nan 0.000 0.481 17 I N -3.840 116.721 120.570 -0.013 0.000 3.856 17 I HA 0.444 4.614 4.170 0.000 0.000 0.333 17 I C 1.082 177.175 176.117 -0.040 0.000 1.525 17 I CA -0.155 61.132 61.300 -0.022 0.000 1.173 17 I CB 0.449 38.443 38.000 -0.010 0.000 1.175 17 I HN -0.078 nan 8.210 nan 0.000 0.424 18 G N 0.604 109.373 108.800 -0.051 0.000 2.176 18 G HA2 -0.252 3.708 3.960 0.000 0.000 0.253 18 G HA3 -0.252 3.708 3.960 0.000 0.000 0.253 18 G C -0.159 174.675 174.900 -0.110 0.000 0.979 18 G CA 0.112 45.168 45.100 -0.073 0.000 0.641 18 G HN 0.500 nan 8.290 nan 0.000 0.530 19 D N 2.290 122.627 120.400 -0.106 0.000 2.414 19 D HA 0.393 5.033 4.640 0.000 0.000 0.242 19 D C -1.279 174.819 176.300 -0.337 0.000 1.129 19 D CA -0.857 53.024 54.000 -0.197 0.000 0.885 19 D CB 0.969 41.735 40.800 -0.057 0.000 1.198 19 D HN 0.227 nan 8.370 nan 0.000 0.437 20 P HA -0.036 nan 4.420 nan 0.000 0.269 20 P C 0.166 177.054 177.300 -0.685 0.000 1.211 20 P CA -0.085 62.578 63.100 -0.728 0.000 0.781 20 P CB 0.404 31.464 31.700 -1.066 0.000 0.877 21 S N -0.357 114.974 115.700 -0.615 0.000 2.754 21 S HA 0.096 4.567 4.470 0.000 0.000 0.223 21 S C 0.187 174.651 174.600 -0.227 0.000 0.951 21 S CA -0.143 57.858 58.200 -0.333 0.000 0.954 21 S CB -1.333 61.776 63.200 -0.152 0.000 0.780 21 S HN 0.495 nan 8.310 nan 0.000 0.509 22 Y N -3.174 117.134 120.300 0.014 0.000 2.581 22 Y HA 0.774 5.324 4.550 0.000 0.000 0.345 22 Y C -3.366 172.660 175.900 0.211 0.000 1.036 22 Y CA -3.843 54.294 58.100 0.061 0.000 1.042 22 Y CB -0.366 38.125 38.460 0.052 0.000 1.289 22 Y HN -0.208 nan 8.280 nan 0.000 0.471 23 P HA 0.024 nan 4.420 nan 0.000 0.263 23 P C -0.739 176.946 177.300 0.642 0.000 1.168 23 P CA 1.171 64.479 63.100 0.347 0.000 0.759 23 P CB 0.112 31.837 31.700 0.041 0.000 0.782 24 H N 1.276 120.666 119.070 0.533 0.000 2.981 24 H HA 0.572 5.128 4.556 0.000 0.000 0.327 24 H C -0.818 174.717 175.328 0.345 0.000 1.342 24 H CA -1.088 55.251 56.048 0.484 0.000 1.123 24 H CB 0.600 30.552 29.762 0.316 0.000 1.851 24 H HN 0.277 nan 8.280 nan 0.000 0.531 25 I N -0.872 119.846 120.570 0.248 0.000 2.693 25 I HA 0.909 5.079 4.170 0.000 0.000 0.303 25 I C -0.159 176.039 176.117 0.135 0.000 1.025 25 I CA -0.924 60.382 61.300 0.010 0.000 1.086 25 I CB 2.276 40.197 38.000 -0.133 0.000 1.268 25 I HN 0.820 nan 8.210 nan 0.000 0.440 26 G N 4.334 113.190 108.800 0.094 0.000 2.660 26 G HA2 0.662 4.622 3.960 0.000 0.000 0.290 26 G HA3 0.662 4.622 3.960 0.000 0.000 0.290 26 G C -1.631 173.322 174.900 0.088 0.000 1.432 26 G CA -0.784 44.385 45.100 0.115 0.000 0.807 26 G HN 0.621 nan 8.290 nan 0.000 0.485 27 I N 1.524 122.127 120.570 0.055 0.000 2.382 27 I HA 0.261 4.431 4.170 0.000 0.000 0.285 27 I C -1.137 174.971 176.117 -0.014 0.000 1.007 27 I CA -0.757 60.578 61.300 0.058 0.000 1.142 27 I CB 1.839 39.881 38.000 0.070 0.000 1.289 27 I HN 0.214 nan 8.210 nan 0.000 0.453 28 D N 7.989 128.428 120.400 0.066 0.000 2.329 28 D HA 0.383 5.023 4.640 0.000 0.000 0.232 28 D C -0.241 176.121 176.300 0.104 0.000 1.088 28 D CA -0.181 53.850 54.000 0.052 0.000 0.835 28 D CB 2.180 43.081 40.800 0.167 0.000 1.078 28 D HN 0.171 nan 8.370 nan 0.000 0.495 29 I N 2.375 122.964 120.570 0.031 0.000 2.428 29 I HA 0.118 4.289 4.170 0.000 0.000 0.279 29 I C 0.750 176.914 176.117 0.078 0.000 1.040 29 I CA -0.507 60.848 61.300 0.092 0.000 1.171 29 I CB 0.594 38.649 38.000 0.090 0.000 1.312 29 I HN 0.429 nan 8.210 nan 0.000 0.470 30 K N 1.713 122.224 120.400 0.186 0.000 3.209 30 K HA -0.194 4.126 4.320 0.000 0.000 0.289 30 K C 0.163 176.767 176.600 0.006 0.000 1.191 30 K CA 0.998 57.412 56.287 0.212 0.000 0.851 30 K CB -0.835 31.738 32.500 0.123 0.000 1.242 30 K HN 0.658 nan 8.250 nan 0.000 0.480 31 S N -1.068 114.400 115.700 -0.387 0.000 2.543 31 S HA 0.333 4.803 4.470 0.000 0.000 0.274 31 S C 0.093 173.958 174.600 -1.225 0.000 1.149 31 S CA -0.396 57.355 58.200 -0.748 0.000 0.866 31 S CB 2.215 65.216 63.200 -0.333 0.000 1.111 31 S HN 0.077 nan 8.310 nan 0.000 0.457 32 V N 3.480 122.662 119.914 -1.219 0.000 3.041 32 V HA 0.268 4.388 4.120 0.000 0.000 0.260 32 V C 0.951 176.866 176.094 -0.298 0.000 1.105 32 V CA 1.031 62.905 62.300 -0.710 0.000 1.125 32 V CB -0.511 31.114 31.823 -0.330 0.000 0.730 32 V HN 0.730 nan 8.190 nan 0.000 0.479 33 R N 1.702 122.038 120.500 -0.274 0.000 2.429 33 R HA 0.233 4.574 4.340 0.000 0.000 0.302 33 R C 0.451 176.664 176.300 -0.146 0.000 1.268 33 R CA -0.063 55.945 56.100 -0.154 0.000 1.090 33 R CB 0.182 30.402 30.300 -0.134 0.000 1.102 33 R HN 0.366 nan 8.270 nan 0.000 0.522 34 S N 2.834 118.475 115.700 -0.098 0.000 2.642 34 S HA -0.061 4.409 4.470 0.000 0.000 0.308 34 S C 1.210 175.725 174.600 -0.142 0.000 1.255 34 S CA 0.016 58.162 58.200 -0.090 0.000 1.057 34 S CB 0.571 63.766 63.200 -0.008 0.000 0.785 34 S HN 0.443 nan 8.310 nan 0.000 0.500 35 K N 1.846 122.095 120.400 -0.251 0.000 2.296 35 K HA 0.147 4.468 4.320 0.000 0.000 0.200 35 K C 0.345 176.754 176.600 -0.318 0.000 1.048 35 K CA 1.024 57.074 56.287 -0.394 0.000 0.966 35 K CB 0.062 32.027 32.500 -0.892 0.000 0.754 35 K HN 0.512 nan 8.250 nan 0.000 0.466 36 K N 0.181 120.462 120.400 -0.198 0.000 2.557 36 K HA 0.193 4.513 4.320 0.000 0.000 0.261 36 K C -1.088 175.530 176.600 0.030 0.000 0.932 36 K CA -0.295 55.972 56.287 -0.034 0.000 0.829 36 K CB 2.318 34.855 32.500 0.062 0.000 1.358 36 K HN 0.021 nan 8.250 nan 0.000 0.430 37 T N -1.470 113.130 114.554 0.076 0.000 2.883 37 T HA 0.894 5.245 4.350 0.000 0.000 0.296 37 T C -1.122 173.677 174.700 0.165 0.000 1.117 37 T CA -0.987 61.197 62.100 0.139 0.000 1.006 37 T CB 2.083 71.030 68.868 0.132 0.000 1.191 37 T HN 0.577 nan 8.240 nan 0.000 0.508 38 A N 0.995 123.949 122.820 0.224 0.000 2.515 38 A HA 0.741 5.061 4.320 0.000 0.000 0.298 38 A C -0.488 177.290 177.584 0.323 0.000 1.059 38 A CA -1.032 51.135 52.037 0.216 0.000 0.698 38 A CB 1.573 20.670 19.000 0.161 0.000 1.289 38 A HN 1.022 nan 8.150 nan 0.000 0.404 39 K N 0.992 121.550 120.400 0.263 0.000 2.401 39 K HA 0.208 4.528 4.320 0.000 0.000 0.278 39 K C -1.193 175.611 176.600 0.340 0.000 1.018 39 K CA 0.051 56.482 56.287 0.239 0.000 0.981 39 K CB 0.489 32.842 32.500 -0.245 0.000 0.933 39 K HN 0.660 nan 8.250 nan 0.000 0.477 40 W N 5.182 126.602 121.300 0.200 0.000 2.600 40 W HA 0.324 4.985 4.660 0.001 0.000 0.325 40 W C -1.190 175.422 176.519 0.156 0.000 1.034 40 W CA -1.092 56.357 57.345 0.174 0.000 1.226 40 W CB 0.950 30.523 29.460 0.189 0.000 1.379 40 W HN 0.487 nan 8.180 nan 0.000 0.466 41 N N 7.277 126.008 118.700 0.051 0.000 2.868 41 N HA 0.052 4.792 4.740 0.000 0.000 0.252 41 N C 0.104 175.389 175.510 -0.376 0.000 1.130 41 N CA -0.178 52.795 53.050 -0.129 0.000 1.026 41 N CB 0.599 39.072 38.487 -0.023 0.000 1.335 41 N HN 0.409 nan 8.380 nan 0.000 0.516 42 M N 1.430 120.584 119.600 -0.745 0.000 2.228 42 M HA 0.041 4.521 4.480 0.000 0.000 0.351 42 M C -0.384 175.644 176.300 -0.454 0.000 1.233 42 M CA 0.467 55.251 55.300 -0.859 0.000 1.129 42 M CB 0.328 32.212 32.600 -1.194 0.000 1.604 42 M HN 0.317 nan 8.290 nan 0.000 0.457 43 Q N 3.585 123.112 119.800 -0.456 0.000 2.357 43 Q HA 0.262 4.602 4.340 0.000 0.000 0.266 43 Q C -0.661 175.227 176.000 -0.186 0.000 1.021 43 Q CA -0.574 54.961 55.803 -0.448 0.000 0.784 43 Q CB 1.098 29.331 28.738 -0.842 0.000 1.243 43 Q HN 0.574 nan 8.270 nan 0.000 0.465 44 N N 1.286 119.915 118.700 -0.119 0.000 2.434 44 N HA 0.026 4.767 4.740 0.000 0.000 0.268 44 N C 0.746 176.251 175.510 -0.008 0.000 1.256 44 N CA 1.715 54.746 53.050 -0.032 0.000 0.914 44 N CB 0.670 39.130 38.487 -0.045 0.000 1.088 44 N HN 0.923 nan 8.380 nan 0.000 0.478 45 G N 2.353 111.184 108.800 0.051 0.000 2.175 45 G HA2 -0.213 3.747 3.960 0.000 0.000 0.244 45 G HA3 -0.213 3.747 3.960 0.000 0.000 0.244 45 G C -0.187 174.753 174.900 0.066 0.000 0.982 45 G CA 0.040 45.171 45.100 0.053 0.000 0.641 45 G HN 0.566 nan 8.290 nan 0.000 0.527 46 K N 0.428 120.884 120.400 0.093 0.000 2.156 46 K HA 0.657 4.977 4.320 0.000 0.000 0.254 46 K C 0.266 177.007 176.600 0.236 0.000 0.950 46 K CA -0.826 55.539 56.287 0.129 0.000 0.849 46 K CB 2.359 34.877 32.500 0.031 0.000 1.100 46 K HN 0.100 nan 8.250 nan 0.000 0.434 47 V N 2.012 122.000 119.914 0.125 0.000 2.470 47 V HA 0.292 4.413 4.120 0.000 0.000 0.276 47 V C 0.915 176.882 176.094 -0.212 0.000 1.040 47 V CA -0.179 62.094 62.300 -0.045 0.000 1.008 47 V CB 0.793 32.597 31.823 -0.032 0.000 0.990 47 V HN 0.870 nan 8.190 nan 0.000 0.477 48 G N 3.483 111.770 108.800 -0.857 0.000 2.597 48 G HA2 0.727 4.687 3.960 0.000 0.000 0.317 48 G HA3 0.727 4.687 3.960 0.000 0.000 0.317 48 G C -0.731 173.470 174.900 -1.166 0.000 1.230 48 G CA -0.481 43.792 45.100 -1.379 0.000 0.996 48 G HN 0.585 nan 8.290 nan 0.000 0.490 49 T N -0.445 113.717 114.554 -0.654 0.000 2.912 49 T HA 0.690 5.040 4.350 0.000 0.000 0.299 49 T C -0.535 174.044 174.700 -0.201 0.000 1.052 49 T CA -0.133 61.766 62.100 -0.335 0.000 0.996 49 T CB 1.788 70.554 68.868 -0.171 0.000 1.070 49 T HN 1.041 nan 8.240 nan 0.000 0.465 50 A N 2.480 125.057 122.820 -0.405 0.000 2.371 50 A HA 0.772 5.092 4.320 0.000 0.000 0.311 50 A C -1.150 176.166 177.584 -0.448 0.000 1.068 50 A CA -0.696 51.083 52.037 -0.431 0.000 0.744 50 A CB 1.076 19.590 19.000 -0.809 0.000 1.239 50 A HN 0.901 nan 8.150 nan 0.000 0.435 51 H N 1.322 120.290 119.070 -0.169 0.000 2.529 51 H HA 0.562 5.118 4.556 0.000 0.000 0.348 51 H C -1.432 173.863 175.328 -0.055 0.000 1.079 51 H CA -0.253 55.741 56.048 -0.090 0.000 1.198 51 H CB 1.849 31.572 29.762 -0.064 0.000 1.521 51 H HN 0.487 nan 8.280 nan 0.000 0.514 52 I N 4.790 125.399 120.570 0.065 0.000 2.498 52 I HA 0.311 4.481 4.170 0.000 0.000 0.290 52 I C 0.047 176.214 176.117 0.082 0.000 1.032 52 I CA -0.440 60.911 61.300 0.085 0.000 1.073 52 I CB 1.749 39.782 38.000 0.055 0.000 1.251 52 I HN 0.404 nan 8.210 nan 0.000 0.426 53 I N 2.697 123.288 120.570 0.035 0.000 2.994 53 I HA 0.698 4.869 4.170 0.000 0.000 0.306 53 I C -1.792 174.219 176.117 -0.176 0.000 1.195 53 I CA -1.065 60.174 61.300 -0.102 0.000 1.001 53 I CB 2.630 40.577 38.000 -0.088 0.000 1.244 53 I HN 0.616 nan 8.210 nan 0.000 0.437 54 Y N 3.208 123.164 120.300 -0.573 0.000 2.604 54 Y HA 0.538 5.089 4.550 0.000 0.000 0.331 54 Y C -2.028 173.615 175.900 -0.429 0.000 1.158 54 Y CA -0.656 57.120 58.100 -0.540 0.000 1.056 54 Y CB 1.958 39.903 38.460 -0.858 0.000 1.330 54 Y HN 0.964 nan 8.280 nan 0.000 0.457 55 N N -0.111 117.984 118.700 -1.009 0.000 2.405 55 N HA 0.317 5.057 4.740 0.000 0.000 0.274 55 N C -0.751 174.283 175.510 -0.793 0.000 1.170 55 N CA -0.259 52.423 53.050 -0.613 0.000 0.848 55 N CB 1.726 40.005 38.487 -0.346 0.000 1.629 55 N HN 0.458 nan 8.380 nan 0.000 0.481 56 S N -0.343 115.148 115.700 -0.349 0.000 2.555 56 S HA -0.023 4.447 4.470 0.000 0.000 0.230 56 S C 1.130 175.629 174.600 -0.168 0.000 0.978 56 S CA 0.465 58.554 58.200 -0.185 0.000 0.934 56 S CB -0.375 62.825 63.200 0.000 0.000 0.766 56 S HN 0.379 nan 8.310 nan 0.000 0.533 57 V N 2.083 121.883 119.914 -0.191 0.000 2.379 57 V HA -0.039 4.082 4.120 0.000 0.000 0.243 57 V C 2.135 178.139 176.094 -0.150 0.000 1.035 57 V CA 1.663 63.880 62.300 -0.138 0.000 1.035 57 V CB -0.415 31.336 31.823 -0.121 0.000 0.673 57 V HN 0.431 nan 8.190 nan 0.000 0.457 58 D N -0.312 119.964 120.400 -0.206 0.000 2.240 58 D HA 0.015 4.656 4.640 0.000 0.000 0.206 58 D C 0.788 176.973 176.300 -0.191 0.000 0.963 58 D CA 0.242 54.130 54.000 -0.185 0.000 0.863 58 D CB -0.043 40.641 40.800 -0.194 0.000 0.973 58 D HN 0.353 nan 8.370 nan 0.000 0.501 59 K N 0.447 120.665 120.400 -0.303 0.000 3.419 59 K HA -0.210 4.110 4.320 0.000 0.000 0.272 59 K C 0.047 176.613 176.600 -0.055 0.000 0.973 59 K CA 0.298 56.464 56.287 -0.201 0.000 0.749 59 K CB -1.009 31.471 32.500 -0.033 0.000 1.403 59 K HN 0.121 nan 8.250 nan 0.000 0.456 60 R N 1.456 121.855 120.500 -0.167 0.000 2.538 60 R HA 0.367 4.707 4.340 0.000 0.000 0.292 60 R C -1.507 174.875 176.300 0.136 0.000 1.008 60 R CA -0.924 55.179 56.100 0.005 0.000 0.896 60 R CB 1.088 31.352 30.300 -0.060 0.000 1.187 60 R HN 0.136 nan 8.270 nan 0.000 0.440 61 L N 2.863 124.269 121.223 0.305 0.000 2.275 61 L HA 0.524 4.864 4.340 0.000 0.000 0.288 61 L C -1.249 175.742 176.870 0.203 0.000 1.046 61 L CA 0.324 55.367 54.840 0.339 0.000 0.805 61 L CB 1.828 44.108 42.059 0.368 0.000 1.193 61 L HN 0.585 nan 8.230 nan 0.000 0.426 62 S N 3.444 119.228 115.700 0.140 0.000 2.549 62 S HA 0.965 5.435 4.470 0.000 0.000 0.280 62 S C -0.998 173.662 174.600 0.100 0.000 1.109 62 S CA -0.437 57.825 58.200 0.103 0.000 0.905 62 S CB 1.829 65.058 63.200 0.049 0.000 1.081 62 S HN 0.947 nan 8.310 nan 0.000 0.477 63 A N 1.570 124.443 122.820 0.088 0.000 2.475 63 A HA 0.884 5.204 4.320 0.000 0.000 0.301 63 A C -1.380 176.226 177.584 0.036 0.000 1.059 63 A CA -0.732 51.346 52.037 0.068 0.000 0.710 63 A CB 1.319 20.362 19.000 0.071 0.000 1.288 63 A HN 0.679 nan 8.150 nan 0.000 0.408 64 V N 1.266 121.195 119.914 0.025 0.000 2.638 64 V HA 0.639 4.759 4.120 0.000 0.000 0.306 64 V C -0.732 175.358 176.094 -0.006 0.000 1.052 64 V CA -0.599 61.711 62.300 0.017 0.000 0.885 64 V CB 1.632 33.465 31.823 0.016 0.000 0.999 64 V HN 0.736 nan 8.190 nan 0.000 0.424 65 V N 3.511 123.407 119.914 -0.029 0.000 2.588 65 V HA 0.860 4.981 4.120 0.000 0.000 0.304 65 V C -0.232 175.884 176.094 0.037 0.000 1.042 65 V CA -0.244 62.015 62.300 -0.067 0.000 0.877 65 V CB 2.183 33.833 31.823 -0.288 0.000 0.996 65 V HN 1.100 nan 8.190 nan 0.000 0.425 66 S N 3.631 119.328 115.700 -0.005 0.000 2.556 66 S HA 0.818 5.288 4.470 0.000 0.000 0.271 66 S C -1.592 172.957 174.600 -0.085 0.000 1.135 66 S CA -0.851 57.379 58.200 0.050 0.000 0.858 66 S CB 1.627 64.867 63.200 0.066 0.000 1.114 66 S HN 0.410 nan 8.310 nan 0.000 0.468 67 Y N 0.364 120.720 120.300 0.093 0.000 2.468 67 Y HA 0.577 5.127 4.550 0.000 0.000 0.342 67 Y C -2.525 173.391 175.900 0.026 0.000 1.021 67 Y CA -2.258 55.867 58.100 0.041 0.000 1.079 67 Y CB 1.242 39.736 38.460 0.057 0.000 1.226 67 Y HN 0.457 nan 8.280 nan 0.000 0.460 68 P HA -0.031 nan 4.420 nan 0.000 0.261 68 P C -0.535 176.819 177.300 0.091 0.000 1.173 68 P CA 0.818 63.976 63.100 0.096 0.000 0.760 68 P CB 0.146 31.889 31.700 0.072 0.000 0.783 69 N N -0.688 118.051 118.700 0.065 0.000 2.681 69 N HA -0.223 4.518 4.740 0.000 0.000 0.250 69 N C -0.011 175.532 175.510 0.054 0.000 1.133 69 N CA 0.885 53.964 53.050 0.049 0.000 0.732 69 N CB -1.253 37.254 38.487 0.033 0.000 1.107 69 N HN 0.542 nan 8.380 nan 0.000 0.559 70 A N -0.529 122.343 122.820 0.086 0.000 2.387 70 A HA 0.691 5.011 4.320 0.000 0.000 0.298 70 A C -0.556 177.091 177.584 0.104 0.000 1.165 70 A CA -0.649 51.441 52.037 0.088 0.000 0.814 70 A CB 1.104 20.173 19.000 0.115 0.000 1.357 70 A HN 0.120 nan 8.150 nan 0.000 0.443 71 D N 0.116 120.577 120.400 0.102 0.000 2.387 71 D HA 0.498 5.138 4.640 0.000 0.000 0.251 71 D C 0.375 176.764 176.300 0.148 0.000 1.141 71 D CA 0.385 54.445 54.000 0.100 0.000 0.987 71 D CB 1.044 41.889 40.800 0.075 0.000 1.116 71 D HN 0.610 nan 8.370 nan 0.000 0.491 72 S N -0.560 115.212 115.700 0.121 0.000 2.593 72 S HA 0.804 5.274 4.470 0.000 0.000 0.297 72 S C -0.667 174.017 174.600 0.139 0.000 1.112 72 S CA -0.990 57.292 58.200 0.137 0.000 1.043 72 S CB 1.707 64.956 63.200 0.082 0.000 1.054 72 S HN 0.511 nan 8.310 nan 0.000 0.516 73 A N 1.564 124.480 122.820 0.159 0.000 2.337 73 A HA 0.820 5.141 4.320 0.000 0.000 0.329 73 A C -0.148 177.483 177.584 0.080 0.000 1.146 73 A CA -0.727 51.399 52.037 0.147 0.000 0.800 73 A CB 1.091 20.229 19.000 0.230 0.000 1.220 73 A HN 0.863 nan 8.150 nan 0.000 0.472 74 T N 0.516 115.115 114.554 0.074 0.000 2.909 74 T HA 0.636 4.986 4.350 0.000 0.000 0.299 74 T C -1.268 173.473 174.700 0.069 0.000 1.073 74 T CA -0.500 61.633 62.100 0.055 0.000 0.999 74 T CB 1.600 70.495 68.868 0.044 0.000 1.098 74 T HN 1.247 nan 8.240 nan 0.000 0.477 75 V N 1.502 121.460 119.914 0.072 0.000 2.969 75 V HA 0.790 4.910 4.120 0.000 0.000 0.304 75 V C -1.480 174.680 176.094 0.109 0.000 1.192 75 V CA -0.254 62.103 62.300 0.096 0.000 0.962 75 V CB 2.421 34.306 31.823 0.103 0.000 1.045 75 V HN 0.980 nan 8.190 nan 0.000 0.428 76 S N 4.674 120.452 115.700 0.131 0.000 2.549 76 S HA 0.821 5.291 4.470 0.000 0.000 0.280 76 S C -1.984 172.756 174.600 0.235 0.000 1.109 76 S CA -0.449 57.840 58.200 0.149 0.000 0.905 76 S CB 1.880 65.134 63.200 0.091 0.000 1.081 76 S HN 0.851 nan 8.310 nan 0.000 0.477 77 Y N 1.292 121.642 120.300 0.083 0.000 2.479 77 Y HA 0.332 4.883 4.550 0.000 0.000 0.338 77 Y C -1.578 174.378 175.900 0.093 0.000 1.055 77 Y CA -0.936 57.213 58.100 0.082 0.000 1.023 77 Y CB 1.312 39.827 38.460 0.091 0.000 1.287 77 Y HN 0.581 nan 8.280 nan 0.000 0.447 78 D N 4.901 125.007 120.400 -0.490 0.000 2.295 78 D HA 0.423 5.063 4.640 0.000 0.000 0.248 78 D C -1.150 174.896 176.300 -0.423 0.000 1.154 78 D CA 0.333 54.139 54.000 -0.324 0.000 0.857 78 D CB 2.032 42.667 40.800 -0.275 0.000 1.117 78 D HN 0.355 nan 8.370 nan 0.000 0.468 79 V N 2.473 122.349 119.914 -0.063 0.000 2.924 79 V HA 0.123 4.244 4.120 0.000 0.000 0.300 79 V C -1.696 174.478 176.094 0.133 0.000 1.227 79 V CA -0.837 61.489 62.300 0.043 0.000 0.954 79 V CB 2.596 34.543 31.823 0.207 0.000 1.055 79 V HN 0.359 nan 8.190 nan 0.000 0.429 80 D N 5.201 125.643 120.400 0.071 0.000 2.428 80 D HA 0.316 4.957 4.640 0.000 0.000 0.221 80 D C 1.083 177.390 176.300 0.012 0.000 1.123 80 D CA -0.118 53.921 54.000 0.065 0.000 0.869 80 D CB 1.284 42.074 40.800 -0.018 0.000 1.032 80 D HN 0.585 nan 8.370 nan 0.000 0.506 81 L N 2.468 123.700 121.223 0.014 0.000 2.456 81 L HA -0.086 4.255 4.340 0.000 0.000 0.224 81 L C 1.164 177.922 176.870 -0.186 0.000 1.148 81 L CA 0.467 55.265 54.840 -0.069 0.000 0.825 81 L CB -0.011 41.944 42.059 -0.173 0.000 0.937 81 L HN 0.278 nan 8.230 nan 0.000 0.450 82 D N -0.109 120.034 120.400 -0.429 0.000 2.264 82 D HA -0.120 4.520 4.640 0.000 0.000 0.208 82 D C 1.641 177.529 176.300 -0.688 0.000 0.966 82 D CA 0.914 54.207 54.000 -1.178 0.000 0.864 82 D CB -0.048 40.110 40.800 -1.070 0.000 0.933 82 D HN 0.333 nan 8.370 nan 0.000 0.499 83 N N -0.291 118.242 118.700 -0.279 0.000 2.280 83 N HA 0.028 4.768 4.740 0.000 0.000 0.192 83 N C 1.009 176.519 175.510 -0.000 0.000 1.109 83 N CA 0.054 53.038 53.050 -0.111 0.000 0.855 83 N CB 1.563 40.006 38.487 -0.074 0.000 0.974 83 N HN 0.035 nan 8.380 nan 0.000 0.482 84 V N 0.502 120.433 119.914 0.028 0.000 3.013 84 V HA 0.221 4.341 4.120 0.000 0.000 0.238 84 V C 0.798 176.979 176.094 0.144 0.000 1.161 84 V CA 0.449 62.801 62.300 0.086 0.000 1.170 84 V CB 0.623 32.497 31.823 0.085 0.000 0.917 84 V HN 0.035 nan 8.190 nan 0.000 0.478 85 L N 2.126 123.474 121.223 0.208 0.000 2.375 85 L HA 0.433 4.774 4.340 0.000 0.000 0.268 85 L C -2.143 174.986 176.870 0.432 0.000 1.058 85 L CA -1.832 53.178 54.840 0.283 0.000 0.803 85 L CB 1.037 43.259 42.059 0.272 0.000 1.212 85 L HN 0.093 nan 8.230 nan 0.000 0.451 86 P HA -0.019 nan 4.420 nan 0.000 0.270 86 P C -0.210 177.071 177.300 -0.032 0.000 1.223 86 P CA -0.240 62.970 63.100 0.183 0.000 0.785 86 P CB 0.496 32.264 31.700 0.114 0.000 0.923 87 E N 0.384 120.304 120.200 -0.467 0.000 2.347 87 E HA -0.099 4.251 4.350 0.000 0.000 0.196 87 E C -0.434 175.848 176.600 -0.530 0.000 1.008 87 E CA 0.467 56.256 56.400 -1.018 0.000 0.852 87 E CB -0.128 28.824 29.700 -1.247 0.000 0.783 87 E HN 0.397 nan 8.360 nan 0.000 0.505 88 W N 1.145 122.334 121.300 -0.185 0.000 2.532 88 W HA 0.433 5.094 4.660 0.000 0.000 0.321 88 W C -0.457 176.027 176.519 -0.059 0.000 1.037 88 W CA -0.761 56.517 57.345 -0.112 0.000 1.220 88 W CB 1.918 31.278 29.460 -0.167 0.000 1.361 88 W HN -0.082 nan 8.180 nan 0.000 0.468 89 V N 0.367 120.386 119.914 0.176 0.000 3.165 89 V HA 0.691 4.812 4.120 0.000 0.000 0.309 89 V C -0.793 175.342 176.094 0.067 0.000 1.267 89 V CA -1.715 60.638 62.300 0.089 0.000 1.067 89 V CB 2.201 34.042 31.823 0.029 0.000 1.082 89 V HN 0.529 nan 8.190 nan 0.000 0.451 90 R N -0.020 120.477 120.500 -0.005 0.000 2.807 90 R HA 0.856 5.197 4.340 0.000 0.000 0.276 90 R C -1.271 174.924 176.300 -0.175 0.000 0.979 90 R CA -0.530 55.542 56.100 -0.046 0.000 0.928 90 R CB 2.332 32.600 30.300 -0.053 0.000 1.191 90 R HN 1.032 nan 8.270 nan 0.000 0.471 91 V N -1.326 118.452 119.914 -0.226 0.000 2.864 91 V HA 1.022 5.142 4.120 0.000 0.000 0.314 91 V C -0.083 175.787 176.094 -0.372 0.000 1.073 91 V CA -0.450 61.588 62.300 -0.436 0.000 0.956 91 V CB 1.754 33.303 31.823 -0.458 0.000 1.023 91 V HN 0.930 nan 8.190 nan 0.000 0.435 92 G N 1.944 110.199 108.800 -0.908 0.000 2.548 92 G HA2 0.623 4.583 3.960 0.000 0.000 0.301 92 G HA3 0.623 4.583 3.960 0.000 0.000 0.301 92 G C -2.003 172.306 174.900 -0.985 0.000 1.349 92 G CA -0.983 43.642 45.100 -0.791 0.000 0.792 92 G HN 0.896 nan 8.290 nan 0.000 0.481 93 L N 0.424 121.264 121.223 -0.639 0.000 2.362 93 L HA 0.803 5.144 4.340 0.000 0.000 0.271 93 L C 0.070 176.908 176.870 -0.054 0.000 1.002 93 L CA -0.872 53.688 54.840 -0.466 0.000 0.818 93 L CB 2.215 43.803 42.059 -0.784 0.000 1.298 93 L HN 0.578 nan 8.230 nan 0.000 0.420 94 S N 1.345 117.041 115.700 -0.006 0.000 2.569 94 S HA 0.957 5.428 4.470 0.000 0.000 0.280 94 S C -1.333 173.207 174.600 -0.101 0.000 1.111 94 S CA -0.192 57.976 58.200 -0.053 0.000 0.887 94 S CB 1.999 65.096 63.200 -0.172 0.000 1.095 94 S HN 0.824 nan 8.310 nan 0.000 0.476 95 A N 1.758 124.520 122.820 -0.097 0.000 2.612 95 A HA 0.888 5.209 4.320 0.000 0.000 0.293 95 A C -0.711 176.838 177.584 -0.057 0.000 1.075 95 A CA -0.322 51.675 52.037 -0.066 0.000 0.680 95 A CB 1.270 20.237 19.000 -0.055 0.000 1.279 95 A HN 1.707 nan 8.150 nan 0.000 0.411 96 S N -0.548 115.133 115.700 -0.031 0.000 2.625 96 S HA 0.935 5.406 4.470 0.000 0.000 0.271 96 S C -0.432 174.161 174.600 -0.010 0.000 1.161 96 S CA 0.093 58.276 58.200 -0.029 0.000 0.820 96 S CB 1.519 64.697 63.200 -0.036 0.000 1.137 96 S HN 2.175 nan 8.310 nan 0.000 0.470 97 T N -2.273 112.268 114.554 -0.021 0.000 2.865 97 T HA 0.924 5.275 4.350 0.000 0.000 0.294 97 T C 0.339 175.007 174.700 -0.053 0.000 1.119 97 T CA -0.225 61.862 62.100 -0.021 0.000 1.007 97 T CB 1.245 70.107 68.868 -0.009 0.000 1.225 97 T HN 1.374 nan 8.240 nan 0.000 0.515 98 G N -0.186 108.561 108.800 -0.088 0.000 3.420 98 G HA2 0.442 4.402 3.960 0.000 0.000 0.183 98 G HA3 0.442 4.402 3.960 0.000 0.000 0.183 98 G C 0.436 175.230 174.900 -0.177 0.000 1.315 98 G CA 0.040 45.064 45.100 -0.126 0.000 0.958 98 G HN 0.822 nan 8.290 nan 0.000 0.745 99 L N -0.347 120.699 121.223 -0.294 0.000 2.056 99 L HA 0.355 4.695 4.340 0.000 0.000 0.207 99 L C 0.466 177.035 176.870 -0.501 0.000 1.078 99 L CA 0.923 55.501 54.840 -0.437 0.000 0.749 99 L CB -0.664 41.016 42.059 -0.632 0.000 0.901 99 L HN 0.299 nan 8.230 nan 0.000 0.433 100 Y N 1.111 121.317 120.300 -0.157 0.000 2.403 100 Y HA 0.517 5.067 4.550 0.000 0.000 0.323 100 Y C 0.485 176.344 175.900 -0.068 0.000 1.226 100 Y CA -1.096 56.948 58.100 -0.093 0.000 1.235 100 Y CB 0.764 39.151 38.460 -0.121 0.000 1.248 100 Y HN 0.062 nan 8.280 nan 0.000 0.489 101 K N 0.714 121.215 120.400 0.169 0.000 2.399 101 K HA 0.742 5.062 4.320 0.000 0.000 0.260 101 K C -1.510 175.149 176.600 0.099 0.000 1.049 101 K CA -0.898 55.443 56.287 0.091 0.000 0.890 101 K CB 3.061 35.593 32.500 0.054 0.000 1.430 101 K HN 0.837 nan 8.250 nan 0.000 0.459 102 E N -0.536 119.710 120.200 0.077 0.000 2.396 102 E HA 0.195 4.545 4.350 0.000 0.000 0.280 102 E C -1.299 175.345 176.600 0.073 0.000 1.065 102 E CA -0.918 55.532 56.400 0.083 0.000 0.831 102 E CB 0.984 30.747 29.700 0.104 0.000 1.272 102 E HN 0.658 nan 8.360 nan 0.000 0.443 103 T N -0.231 114.371 114.554 0.081 0.000 2.910 103 T HA 0.410 4.760 4.350 0.000 0.000 0.293 103 T C -0.076 174.682 174.700 0.097 0.000 1.015 103 T CA -0.680 61.465 62.100 0.074 0.000 1.094 103 T CB 0.237 69.151 68.868 0.076 0.000 0.968 103 T HN 0.528 nan 8.240 nan 0.000 0.521 104 N N 0.773 119.517 118.700 0.074 0.000 2.723 104 N HA 0.248 4.988 4.740 0.000 0.000 0.290 104 N C -1.069 174.479 175.510 0.062 0.000 1.882 104 N CA -0.513 52.586 53.050 0.081 0.000 0.851 104 N CB 0.958 39.465 38.487 0.033 0.000 1.234 104 N HN 0.591 nan 8.380 nan 0.000 0.491 105 T N 1.026 115.643 114.554 0.104 0.000 2.832 105 T HA 0.296 4.646 4.350 0.000 0.000 0.296 105 T C 0.208 174.991 174.700 0.138 0.000 0.968 105 T CA -0.106 62.044 62.100 0.082 0.000 1.107 105 T CB 1.117 70.043 68.868 0.096 0.000 0.916 105 T HN 0.089 nan 8.240 nan 0.000 0.517 106 I N 4.283 124.889 120.570 0.060 0.000 2.362 106 I HA 0.236 4.406 4.170 0.000 0.000 0.289 106 I C 0.494 176.737 176.117 0.209 0.000 0.994 106 I CA -0.640 60.749 61.300 0.147 0.000 1.158 106 I CB 1.446 39.435 38.000 -0.017 0.000 1.315 106 I HN 0.587 nan 8.210 nan 0.000 0.451 107 L N 4.726 126.139 121.223 0.318 0.000 2.477 107 L HA 0.117 4.458 4.340 0.000 0.000 0.220 107 L C 0.726 177.885 176.870 0.482 0.000 1.106 107 L CA 0.531 55.581 54.840 0.351 0.000 0.851 107 L CB -0.138 42.052 42.059 0.219 0.000 0.994 107 L HN 0.770 nan 8.230 nan 0.000 0.462 108 S N -2.709 113.313 115.700 0.537 0.000 2.567 108 S HA 0.554 5.025 4.470 0.000 0.000 0.270 108 S C -2.132 172.870 174.600 0.669 0.000 1.152 108 S CA -0.783 57.713 58.200 0.494 0.000 0.835 108 S CB 1.613 64.984 63.200 0.285 0.000 1.115 108 S HN 0.089 nan 8.310 nan 0.000 0.459 109 W N 2.279 123.835 121.300 0.427 0.000 3.624 109 W HA 0.681 5.341 4.660 0.000 0.000 0.312 109 W C -1.478 175.239 176.519 0.330 0.000 1.203 109 W CA -0.127 57.498 57.345 0.468 0.000 1.225 109 W CB 1.502 31.351 29.460 0.647 0.000 1.321 109 W HN 1.390 nan 8.180 nan 0.000 0.506 110 S N 4.602 120.390 115.700 0.147 0.000 2.569 110 S HA 0.885 5.355 4.470 0.000 0.000 0.280 110 S C -1.676 172.662 174.600 -0.437 0.000 1.111 110 S CA -0.650 57.364 58.200 -0.311 0.000 0.887 110 S CB 2.666 65.797 63.200 -0.114 0.000 1.095 110 S HN 0.692 nan 8.310 nan 0.000 0.476 111 F N 0.709 119.977 119.950 -1.137 0.000 2.608 111 F HA 0.708 5.235 4.527 0.000 0.000 0.309 111 F C -1.343 174.073 175.800 -0.639 0.000 1.103 111 F CA -0.012 57.452 58.000 -0.893 0.000 0.954 111 F CB 2.210 40.425 39.000 -1.309 0.000 1.267 111 F HN 0.766 nan 8.300 nan 0.000 0.444 112 T N 3.377 117.348 114.554 -0.970 0.000 2.928 112 T HA 0.510 4.860 4.350 0.000 0.000 0.296 112 T C -1.383 172.890 174.700 -0.712 0.000 1.000 112 T CA -0.755 61.016 62.100 -0.548 0.000 0.989 112 T CB 1.569 70.307 68.868 -0.217 0.000 1.005 112 T HN 0.586 nan 8.240 nan 0.000 0.442 113 S N 2.412 117.882 115.700 -0.384 0.000 2.526 113 S HA 0.744 5.214 4.470 0.000 0.000 0.293 113 S C -1.305 173.276 174.600 -0.030 0.000 1.092 113 S CA -0.772 57.349 58.200 -0.132 0.000 0.980 113 S CB 0.754 64.013 63.200 0.098 0.000 1.048 113 S HN 0.592 nan 8.310 nan 0.000 0.483 114 K N 2.659 123.057 120.400 -0.002 0.000 2.464 114 K HA 0.597 4.917 4.320 0.000 0.000 0.253 114 K C -1.769 174.826 176.600 -0.008 0.000 0.933 114 K CA -0.709 55.569 56.287 -0.015 0.000 0.801 114 K CB 2.260 34.734 32.500 -0.044 0.000 1.271 114 K HN 0.586 nan 8.250 nan 0.000 0.430 115 L N 2.344 123.553 121.223 -0.024 0.000 2.516 115 L HA 0.399 4.740 4.340 0.000 0.000 0.267 115 L C -1.491 175.359 176.870 -0.033 0.000 0.957 115 L CA -0.605 54.211 54.840 -0.040 0.000 0.860 115 L CB 1.661 43.658 42.059 -0.103 0.000 1.265 115 L HN 0.530 nan 8.230 nan 0.000 0.403 116 K N 3.108 123.492 120.400 -0.027 0.000 2.263 116 K HA 0.531 4.851 4.320 0.000 0.000 0.272 116 K C -0.587 176.010 176.600 -0.006 0.000 1.033 116 K CA -0.336 55.939 56.287 -0.020 0.000 0.884 116 K CB 1.396 33.876 32.500 -0.033 0.000 1.107 116 K HN 0.624 nan 8.250 nan 0.000 0.460 117 S N 2.047 117.751 115.700 0.007 0.000 2.694 117 S HA 0.186 4.656 4.470 0.000 0.000 0.278 117 S C 0.220 174.835 174.600 0.025 0.000 1.152 117 S CA -0.818 57.393 58.200 0.019 0.000 1.010 117 S CB 0.577 63.795 63.200 0.030 0.000 1.104 117 S HN 0.657 nan 8.310 nan 0.000 0.547 118 N N 1.794 120.513 118.700 0.031 0.000 3.127 118 N HA 0.138 4.878 4.740 0.000 0.000 0.317 118 N C -0.997 174.533 175.510 0.032 0.000 1.242 118 N CA 0.180 53.248 53.050 0.030 0.000 1.203 118 N CB -0.054 38.452 38.487 0.033 0.000 1.462 118 N HN 0.183 nan 8.380 nan 0.000 0.546 119 S N -0.709 115.011 115.700 0.034 0.000 2.550 119 S HA 0.243 4.713 4.470 0.000 0.000 0.270 119 S C -0.358 174.270 174.600 0.046 0.000 1.145 119 S CA -0.718 57.505 58.200 0.038 0.000 0.852 119 S CB 2.023 65.248 63.200 0.042 0.000 1.119 119 S HN 0.098 nan 8.310 nan 0.000 0.465 120 T N 3.124 117.709 114.554 0.052 0.000 2.799 120 T HA 0.221 4.571 4.350 0.000 0.000 0.296 120 T C 0.655 175.440 174.700 0.142 0.000 0.947 120 T CA 0.431 62.576 62.100 0.076 0.000 1.141 120 T CB -0.146 68.758 68.868 0.059 0.000 0.891 120 T HN 0.821 nan 8.240 nan 0.000 0.533 121 H N 1.348 120.419 119.070 0.002 0.000 2.958 121 H HA -0.135 4.421 4.556 0.000 0.000 0.274 121 H C -0.467 174.863 175.328 0.004 0.000 1.184 121 H CA 0.790 56.837 56.048 -0.000 0.000 1.143 121 H CB -0.646 29.115 29.762 -0.001 0.000 1.297 121 H HN 0.639 nan 8.280 nan 0.000 0.356 122 E N 1.632 121.891 120.200 0.099 0.000 1.998 122 E HA 0.260 4.610 4.350 0.000 0.000 0.257 122 E C 0.102 176.722 176.600 0.032 0.000 1.038 122 E CA -0.170 56.273 56.400 0.071 0.000 0.869 122 E CB 0.745 30.483 29.700 0.063 0.000 1.135 122 E HN 0.223 nan 8.360 nan 0.000 0.430 123 T N 2.362 116.927 114.554 0.019 0.000 2.859 123 T HA 0.410 4.761 4.350 0.000 0.000 0.281 123 T C 0.037 174.749 174.700 0.020 0.000 1.005 123 T CA -0.715 61.382 62.100 -0.005 0.000 1.025 123 T CB 0.937 69.777 68.868 -0.046 0.000 0.977 123 T HN 0.122 nan 8.240 nan 0.000 0.458 124 N N 0.884 119.596 118.700 0.019 0.000 2.314 124 N HA 0.804 5.544 4.740 0.000 0.000 0.304 124 N C -1.055 174.476 175.510 0.035 0.000 1.073 124 N CA -0.512 52.566 53.050 0.045 0.000 0.822 124 N CB 1.870 40.395 38.487 0.063 0.000 1.280 124 N HN 0.856 nan 8.380 nan 0.000 0.489 125 A N 0.807 123.660 122.820 0.055 0.000 2.606 125 A HA 0.788 5.108 4.320 0.000 0.000 0.293 125 A C -1.973 175.665 177.584 0.089 0.000 1.082 125 A CA -0.464 51.602 52.037 0.048 0.000 0.685 125 A CB 1.236 20.245 19.000 0.016 0.000 1.284 125 A HN 0.532 nan 8.150 nan 0.000 0.408 126 L N 0.891 122.170 121.223 0.094 0.000 2.493 126 L HA 0.816 5.156 4.340 0.000 0.000 0.265 126 L C -1.286 175.634 176.870 0.083 0.000 0.954 126 L CA -0.030 54.892 54.840 0.136 0.000 0.844 126 L CB 2.160 44.358 42.059 0.233 0.000 1.302 126 L HN 1.029 nan 8.230 nan 0.000 0.405 127 H N 3.980 123.018 119.070 -0.053 0.000 2.856 127 H HA 0.729 5.285 4.556 0.000 0.000 0.355 127 H C -1.859 173.350 175.328 -0.198 0.000 1.079 127 H CA -0.603 55.329 56.048 -0.194 0.000 1.240 127 H CB 1.363 31.020 29.762 -0.174 0.000 1.701 127 H HN 0.511 nan 8.280 nan 0.000 0.527 128 F N 3.097 122.342 119.950 -1.175 0.000 2.588 128 F HA 0.649 5.176 4.527 0.000 0.000 0.310 128 F C -1.541 173.564 175.800 -1.157 0.000 1.082 128 F CA -1.353 55.977 58.000 -1.116 0.000 0.929 128 F CB 1.809 40.066 39.000 -1.237 0.000 1.254 128 F HN 0.585 nan 8.300 nan 0.000 0.455 129 M N 3.676 122.838 119.600 -0.731 0.000 2.277 129 M HA 0.621 5.101 4.480 0.000 0.000 0.282 129 M C -2.547 173.446 176.300 -0.512 0.000 1.074 129 M CA -0.314 54.693 55.300 -0.488 0.000 0.954 129 M CB 1.742 34.219 32.600 -0.206 0.000 1.672 129 M HN 0.662 nan 8.290 nan 0.000 0.471 130 F N 3.941 123.850 119.950 -0.068 0.000 2.460 130 F HA 0.467 4.995 4.527 0.000 0.000 0.341 130 F C 0.633 176.305 175.800 -0.213 0.000 1.130 130 F CA -0.630 57.228 58.000 -0.236 0.000 0.962 130 F CB 1.215 39.914 39.000 -0.502 0.000 1.171 130 F HN 0.610 nan 8.300 nan 0.000 0.436 131 N N 1.393 120.084 118.700 -0.016 0.000 2.197 131 N HA 0.099 4.840 4.740 0.000 0.000 0.201 131 N C -0.296 175.217 175.510 0.006 0.000 1.148 131 N CA 0.324 53.390 53.050 0.027 0.000 0.883 131 N CB 0.815 39.326 38.487 0.040 0.000 1.012 131 N HN 0.613 nan 8.380 nan 0.000 0.507 132 Q N -0.203 119.538 119.800 -0.098 0.000 2.340 132 Q HA 0.382 4.722 4.340 0.000 0.000 0.276 132 Q C -1.619 174.277 176.000 -0.174 0.000 1.048 132 Q CA -0.451 55.339 55.803 -0.023 0.000 0.832 132 Q CB 2.350 31.108 28.738 0.033 0.000 1.373 132 Q HN -0.049 nan 8.270 nan 0.000 0.409 133 F N 0.641 120.648 119.950 0.096 0.000 2.540 133 F HA 0.395 4.923 4.527 0.000 0.000 0.317 133 F C 0.511 176.330 175.800 0.032 0.000 1.104 133 F CA -0.543 57.480 58.000 0.037 0.000 0.913 133 F CB 2.072 41.070 39.000 -0.003 0.000 1.170 133 F HN 0.428 nan 8.300 nan 0.000 0.450 134 S N 1.828 117.633 115.700 0.174 0.000 2.690 134 S HA 0.332 4.802 4.470 0.000 0.000 0.291 134 S C 1.019 175.670 174.600 0.085 0.000 1.138 134 S CA -0.794 57.471 58.200 0.109 0.000 1.013 134 S CB 1.615 64.860 63.200 0.076 0.000 1.053 134 S HN 0.811 nan 8.310 nan 0.000 0.539 135 K N -0.086 120.348 120.400 0.057 0.000 2.152 135 K HA -0.174 4.146 4.320 0.000 0.000 0.206 135 K C -0.141 176.474 176.600 0.024 0.000 1.048 135 K CA 1.992 58.300 56.287 0.035 0.000 0.933 135 K CB -0.464 32.052 32.500 0.026 0.000 0.721 135 K HN 0.657 nan 8.250 nan 0.000 0.447 136 D N 1.157 121.572 120.400 0.024 0.000 2.412 136 D HA 0.045 4.685 4.640 0.000 0.000 0.276 136 D C -1.297 175.010 176.300 0.012 0.000 1.196 136 D CA -0.496 53.510 54.000 0.010 0.000 0.905 136 D CB 1.003 41.804 40.800 0.002 0.000 1.081 136 D HN 0.051 nan 8.370 nan 0.000 0.502 137 Q N 2.612 122.422 119.800 0.018 0.000 2.534 137 Q HA 0.168 4.508 4.340 0.000 0.000 0.223 137 Q C 0.695 176.688 176.000 -0.013 0.000 1.239 137 Q CA 0.112 55.928 55.803 0.022 0.000 0.936 137 Q CB 0.531 29.293 28.738 0.040 0.000 1.457 137 Q HN 0.324 nan 8.270 nan 0.000 0.547 138 K N 1.324 121.700 120.400 -0.040 0.000 2.362 138 K HA -0.108 4.212 4.320 0.000 0.000 0.200 138 K C 0.171 176.639 176.600 -0.220 0.000 1.046 138 K CA 1.167 57.383 56.287 -0.120 0.000 0.952 138 K CB 0.370 32.783 32.500 -0.145 0.000 0.753 138 K HN 0.603 nan 8.250 nan 0.000 0.466 139 D N 0.158 120.489 120.400 -0.115 0.000 2.358 139 D HA 0.028 4.668 4.640 0.000 0.000 0.224 139 D C 0.192 176.470 176.300 -0.037 0.000 1.123 139 D CA 0.047 53.961 54.000 -0.143 0.000 0.833 139 D CB -0.004 40.824 40.800 0.047 0.000 0.946 139 D HN 0.042 nan 8.370 nan 0.000 0.505 140 L N 0.348 121.579 121.223 0.013 0.000 2.362 140 L HA 0.490 4.830 4.340 0.000 0.000 0.271 140 L C -0.362 176.557 176.870 0.082 0.000 1.002 140 L CA -1.093 53.781 54.840 0.057 0.000 0.818 140 L CB 2.693 44.767 42.059 0.027 0.000 1.298 140 L HN -0.201 nan 8.230 nan 0.000 0.420 141 I N 3.884 124.498 120.570 0.073 0.000 2.307 141 I HA 0.309 4.480 4.170 0.000 0.000 0.289 141 I C -0.502 175.627 176.117 0.019 0.000 1.021 141 I CA -0.346 60.983 61.300 0.048 0.000 1.224 141 I CB 1.243 39.239 38.000 -0.007 0.000 1.376 141 I HN 0.311 nan 8.210 nan 0.000 0.470 142 L N 7.333 128.559 121.223 0.004 0.000 2.275 142 L HA 0.442 4.782 4.340 0.000 0.000 0.288 142 L C -0.200 176.657 176.870 -0.022 0.000 1.046 142 L CA -0.416 54.414 54.840 -0.018 0.000 0.805 142 L CB 0.991 43.032 42.059 -0.029 0.000 1.193 142 L HN 0.568 nan 8.230 nan 0.000 0.426 143 Q N 1.645 121.428 119.800 -0.029 0.000 2.387 143 Q HA 0.636 4.976 4.340 0.000 0.000 0.273 143 Q C 0.510 176.481 176.000 -0.049 0.000 1.089 143 Q CA -0.277 55.504 55.803 -0.037 0.000 0.824 143 Q CB 2.475 31.190 28.738 -0.039 0.000 1.367 143 Q HN 0.798 nan 8.270 nan 0.000 0.443 144 G N 1.938 110.708 108.800 -0.050 0.000 2.583 144 G HA2 -0.316 3.644 3.960 0.000 0.000 0.292 144 G HA3 -0.316 3.644 3.960 0.000 0.000 0.292 144 G C -0.093 174.779 174.900 -0.047 0.000 1.203 144 G CA 0.398 45.467 45.100 -0.053 0.000 0.987 144 G HN 0.755 nan 8.290 nan 0.000 0.554 145 D N 1.981 122.351 120.400 -0.049 0.000 2.328 145 D HA 0.440 5.080 4.640 0.000 0.000 0.221 145 D C 1.390 177.660 176.300 -0.050 0.000 1.072 145 D CA 0.848 54.822 54.000 -0.044 0.000 0.850 145 D CB -0.172 40.604 40.800 -0.041 0.000 0.922 145 D HN 0.861 nan 8.370 nan 0.000 0.516 146 A N 1.149 123.934 122.820 -0.059 0.000 2.511 146 A HA 0.416 4.736 4.320 0.000 0.000 0.242 146 A C 0.838 178.380 177.584 -0.070 0.000 1.069 146 A CA 0.134 52.126 52.037 -0.075 0.000 0.763 146 A CB 0.078 19.026 19.000 -0.087 0.000 1.001 146 A HN 0.176 nan 8.150 nan 0.000 0.498 147 T N -0.674 113.831 114.554 -0.082 0.000 2.883 147 T HA 0.831 5.181 4.350 0.000 0.000 0.296 147 T C -0.238 174.403 174.700 -0.098 0.000 1.117 147 T CA -0.036 62.023 62.100 -0.068 0.000 1.006 147 T CB 1.639 70.481 68.868 -0.044 0.000 1.191 147 T HN 1.222 nan 8.240 nan 0.000 0.508 148 T N -2.708 111.806 114.554 -0.068 0.000 2.864 148 T HA 0.749 5.099 4.350 0.000 0.000 0.289 148 T C 1.173 175.877 174.700 0.007 0.000 1.082 148 T CA -0.161 61.903 62.100 -0.062 0.000 1.009 148 T CB 1.077 69.935 68.868 -0.018 0.000 1.234 148 T HN 2.085 nan 8.240 nan 0.000 0.526 149 G N 0.557 109.395 108.800 0.063 0.000 2.304 149 G HA2 -0.278 3.683 3.960 0.000 0.000 0.252 149 G HA3 -0.278 3.683 3.960 0.000 0.000 0.252 149 G C 0.335 175.269 174.900 0.056 0.000 1.014 149 G CA 0.251 45.394 45.100 0.072 0.000 0.619 149 G HN 1.183 nan 8.290 nan 0.000 0.525 150 T N 2.125 116.699 114.554 0.033 0.000 2.754 150 T HA 0.425 4.775 4.350 0.000 0.000 0.282 150 T C 0.709 175.438 174.700 0.049 0.000 0.923 150 T CA 0.937 63.055 62.100 0.030 0.000 1.164 150 T CB 0.324 69.199 68.868 0.012 0.000 0.873 150 T HN 0.544 nan 8.240 nan 0.000 0.537 151 D N 2.054 122.487 120.400 0.055 0.000 3.079 151 D HA -0.181 4.459 4.640 0.000 0.000 0.214 151 D C 1.190 177.547 176.300 0.095 0.000 1.145 151 D CA 1.710 55.751 54.000 0.067 0.000 0.958 151 D CB -1.492 39.348 40.800 0.066 0.000 1.117 151 D HN 1.070 nan 8.370 nan 0.000 0.416 152 G N -1.314 107.553 108.800 0.112 0.000 2.143 152 G HA2 -0.328 3.632 3.960 0.000 0.000 0.249 152 G HA3 -0.328 3.632 3.960 0.000 0.000 0.249 152 G C 0.097 175.160 174.900 0.270 0.000 0.981 152 G CA 0.266 45.465 45.100 0.165 0.000 0.665 152 G HN 0.452 nan 8.290 nan 0.000 0.528 153 N N -0.761 118.054 118.700 0.192 0.000 2.471 153 N HA 0.697 5.438 4.740 0.000 0.000 0.288 153 N C -0.581 174.871 175.510 -0.097 0.000 1.220 153 N CA -0.708 52.433 53.050 0.151 0.000 0.893 153 N CB 1.610 40.149 38.487 0.087 0.000 1.256 153 N HN 0.302 nan 8.380 nan 0.000 0.534 154 L N 1.134 122.121 121.223 -0.394 0.000 2.280 154 L HA 0.367 4.708 4.340 0.000 0.000 0.287 154 L C -0.561 176.151 176.870 -0.264 0.000 1.023 154 L CA -0.228 54.274 54.840 -0.564 0.000 0.819 154 L CB 0.507 41.866 42.059 -1.166 0.000 1.212 154 L HN 0.283 nan 8.230 nan 0.000 0.420 155 E N 5.947 126.048 120.200 -0.165 0.000 2.081 155 E HA 0.186 4.536 4.350 0.000 0.000 0.281 155 E C 0.686 177.224 176.600 -0.103 0.000 0.986 155 E CA -0.144 56.201 56.400 -0.092 0.000 0.796 155 E CB 1.686 31.355 29.700 -0.052 0.000 1.085 155 E HN 0.771 nan 8.360 nan 0.000 0.398 156 L N 1.544 122.709 121.223 -0.096 0.000 2.240 156 L HA -0.053 4.287 4.340 0.000 0.000 0.211 156 L C 1.232 178.062 176.870 -0.067 0.000 1.106 156 L CA 0.973 55.754 54.840 -0.098 0.000 0.793 156 L CB -0.042 41.953 42.059 -0.107 0.000 0.927 156 L HN 0.421 nan 8.230 nan 0.000 0.446 157 T N -3.476 111.052 114.554 -0.044 0.000 2.926 157 T HA 0.443 4.793 4.350 0.000 0.000 0.289 157 T C 0.027 174.713 174.700 -0.024 0.000 1.054 157 T CA -1.084 60.997 62.100 -0.032 0.000 1.015 157 T CB 1.722 70.579 68.868 -0.019 0.000 1.167 157 T HN -0.183 nan 8.240 nan 0.000 0.526 158 R N 0.590 121.077 120.500 -0.021 0.000 2.538 158 R HA 0.453 4.793 4.340 0.000 0.000 0.282 158 R C -0.793 175.504 176.300 -0.006 0.000 1.009 158 R CA -0.189 55.901 56.100 -0.016 0.000 1.063 158 R CB 0.045 30.335 30.300 -0.017 0.000 0.945 158 R HN 0.568 nan 8.270 nan 0.000 0.414 159 V N 2.250 122.162 119.914 -0.003 0.000 2.686 159 V HA 0.178 4.299 4.120 0.000 0.000 0.306 159 V C 0.419 176.515 176.094 0.003 0.000 1.065 159 V CA -0.825 61.478 62.300 0.005 0.000 0.894 159 V CB 2.113 33.941 31.823 0.008 0.000 1.004 159 V HN 0.974 nan 8.190 nan 0.000 0.424 160 S N 3.307 119.010 115.700 0.006 0.000 2.626 160 S HA 0.161 4.631 4.470 0.000 0.000 0.257 160 S C 1.368 175.972 174.600 0.006 0.000 1.288 160 S CA 0.318 58.521 58.200 0.004 0.000 0.980 160 S CB 0.956 64.159 63.200 0.005 0.000 0.975 160 S HN 0.734 nan 8.310 nan 0.000 0.577 161 S N 1.523 117.226 115.700 0.006 0.000 2.419 161 S HA -0.174 4.296 4.470 0.000 0.000 0.235 161 S C 1.625 176.231 174.600 0.010 0.000 1.019 161 S CA 1.611 59.815 58.200 0.007 0.000 0.982 161 S CB -0.986 62.218 63.200 0.006 0.000 0.789 161 S HN 0.938 nan 8.310 nan 0.000 0.490 162 N N 0.474 119.181 118.700 0.011 0.000 2.395 162 N HA 0.248 4.988 4.740 0.000 0.000 0.175 162 N C 1.103 176.623 175.510 0.016 0.000 1.029 162 N CA 0.978 54.036 53.050 0.013 0.000 0.897 162 N CB -0.159 38.335 38.487 0.012 0.000 0.991 162 N HN 0.366 nan 8.380 nan 0.000 0.441 163 G N -0.906 107.904 108.800 0.017 0.000 2.370 163 G HA2 -0.144 3.816 3.960 0.000 0.000 0.174 163 G HA3 -0.144 3.816 3.960 0.000 0.000 0.174 163 G C -0.364 174.549 174.900 0.023 0.000 1.002 163 G CA -0.023 45.090 45.100 0.021 0.000 0.730 163 G HN 0.622 nan 8.290 nan 0.000 0.497 164 S N 1.623 117.335 115.700 0.020 0.000 2.513 164 S HA 0.717 5.187 4.470 0.000 0.000 0.276 164 S C -2.021 172.592 174.600 0.021 0.000 1.254 164 S CA -1.353 56.860 58.200 0.022 0.000 1.053 164 S CB 2.320 65.532 63.200 0.019 0.000 0.958 164 S HN 0.291 nan 8.310 nan 0.000 0.491 165 P HA 0.190 nan 4.420 nan 0.000 0.274 165 P C -1.021 176.290 177.300 0.019 0.000 1.231 165 P CA -0.338 62.777 63.100 0.025 0.000 0.790 165 P CB 0.548 32.270 31.700 0.038 0.000 0.951 166 Q N 0.669 120.474 119.800 0.009 0.000 2.306 166 Q HA 0.512 4.853 4.340 0.000 0.000 0.265 166 Q C 0.589 176.584 176.000 -0.008 0.000 1.022 166 Q CA -0.597 55.206 55.803 -0.001 0.000 0.853 166 Q CB 2.066 30.799 28.738 -0.008 0.000 1.327 166 Q HN 0.562 nan 8.270 nan 0.000 0.449 167 G N 0.059 108.847 108.800 -0.020 0.000 2.599 167 G HA2 0.291 4.252 3.960 0.000 0.000 0.264 167 G HA3 0.291 4.252 3.960 0.000 0.000 0.264 167 G C -0.142 174.731 174.900 -0.046 0.000 1.200 167 G CA -0.307 44.769 45.100 -0.040 0.000 0.896 167 G HN 0.660 nan 8.290 nan 0.000 0.536 168 S N -1.661 114.004 115.700 -0.058 0.000 3.614 168 S HA -0.181 4.290 4.470 0.000 0.000 0.360 168 S C 0.463 175.037 174.600 -0.045 0.000 1.023 168 S CA 1.006 59.173 58.200 -0.055 0.000 1.114 168 S CB -1.486 61.681 63.200 -0.055 0.000 0.907 168 S HN 1.013 nan 8.310 nan 0.000 0.470 169 S N -0.087 115.588 115.700 -0.040 0.000 2.501 169 S HA 0.780 5.250 4.470 0.000 0.000 0.301 169 S C -0.306 174.268 174.600 -0.044 0.000 1.096 169 S CA -0.467 57.710 58.200 -0.038 0.000 1.063 169 S CB 1.421 64.603 63.200 -0.030 0.000 1.042 169 S HN 0.329 nan 8.310 nan 0.000 0.494 170 V N 2.577 122.460 119.914 -0.052 0.000 2.888 170 V HA 0.890 5.010 4.120 0.000 0.000 0.309 170 V C 0.276 176.328 176.094 -0.069 0.000 1.114 170 V CA -0.356 61.905 62.300 -0.066 0.000 0.940 170 V CB 1.973 33.749 31.823 -0.078 0.000 1.021 170 V HN 1.059 nan 8.190 nan 0.000 0.426 171 G N 3.309 112.062 108.800 -0.079 0.000 2.742 171 G HA2 0.778 4.738 3.960 0.000 0.000 0.296 171 G HA3 0.778 4.738 3.960 0.000 0.000 0.296 171 G C -1.645 173.204 174.900 -0.085 0.000 1.436 171 G CA -0.778 44.276 45.100 -0.077 0.000 0.928 171 G HN 0.579 nan 8.290 nan 0.000 0.520 172 R N -0.393 120.066 120.500 -0.068 0.000 2.698 172 R HA 0.773 5.114 4.340 0.000 0.000 0.275 172 R C -1.019 175.270 176.300 -0.019 0.000 1.001 172 R CA -0.869 55.216 56.100 -0.024 0.000 0.896 172 R CB 2.712 33.017 30.300 0.008 0.000 1.218 172 R HN 0.827 nan 8.270 nan 0.000 0.462 173 A N 2.925 125.727 122.820 -0.031 0.000 2.357 173 A HA 0.641 4.961 4.320 0.000 0.000 0.295 173 A C -1.378 176.215 177.584 0.015 0.000 1.121 173 A CA -0.565 51.454 52.037 -0.029 0.000 0.742 173 A CB 0.739 19.683 19.000 -0.094 0.000 1.181 173 A HN 0.405 nan 8.150 nan 0.000 0.454 174 L N 1.884 123.154 121.223 0.078 0.000 2.342 174 L HA 0.604 4.944 4.340 0.000 0.000 0.271 174 L C -0.186 176.788 176.870 0.174 0.000 1.008 174 L CA -0.443 54.451 54.840 0.090 0.000 0.818 174 L CB 1.347 43.410 42.059 0.007 0.000 1.296 174 L HN 0.689 nan 8.230 nan 0.000 0.427 175 F N 0.625 120.598 119.950 0.037 0.000 2.429 175 F HA 0.109 4.636 4.527 0.000 0.000 0.348 175 F C 1.010 176.777 175.800 -0.055 0.000 1.109 175 F CA -0.080 57.833 58.000 -0.145 0.000 1.232 175 F CB 0.543 39.230 39.000 -0.521 0.000 1.157 175 F HN 0.489 nan 8.300 nan 0.000 0.564 176 Y N 4.314 124.014 120.300 -0.999 0.000 2.097 176 Y HA -0.007 4.543 4.550 0.001 0.000 0.282 176 Y C 1.307 176.878 175.900 -0.549 0.000 1.152 176 Y CA 1.631 59.322 58.100 -0.682 0.000 1.136 176 Y CB -0.581 37.508 38.460 -0.618 0.000 0.975 176 Y HN 0.603 nan 8.280 nan 0.000 0.498 177 A N 1.187 123.649 122.820 -0.596 0.000 2.440 177 A HA 0.310 4.630 4.320 0.000 0.000 0.251 177 A C -2.391 175.211 177.584 0.029 0.000 1.089 177 A CA -1.327 50.627 52.037 -0.138 0.000 0.779 177 A CB -0.531 18.537 19.000 0.114 0.000 1.022 177 A HN 0.200 nan 8.150 nan 0.000 0.492 178 P HA 0.224 nan 4.420 nan 0.000 0.267 178 P C -0.770 176.794 177.300 0.440 0.000 1.200 178 P CA 0.027 63.257 63.100 0.217 0.000 0.772 178 P CB 0.590 32.383 31.700 0.156 0.000 0.855 179 V N 2.860 123.008 119.914 0.390 0.000 2.459 179 V HA 0.187 4.308 4.120 0.000 0.000 0.295 179 V C 0.075 176.193 176.094 0.040 0.000 1.029 179 V CA -0.471 62.001 62.300 0.287 0.000 0.874 179 V CB 1.164 33.120 31.823 0.221 0.000 0.985 179 V HN 0.577 nan 8.190 nan 0.000 0.438 180 H N 4.018 122.804 119.070 -0.474 0.000 2.969 180 H HA 0.269 4.825 4.556 0.000 0.000 0.269 180 H C 0.690 175.769 175.328 -0.415 0.000 1.223 180 H CA -0.524 54.881 56.048 -1.072 0.000 1.400 180 H CB 0.969 29.964 29.762 -1.279 0.000 1.500 180 H HN 0.645 nan 8.280 nan 0.000 0.486 181 I N 6.280 126.766 120.570 -0.139 0.000 3.059 181 I HA 0.009 4.180 4.170 0.000 0.000 0.270 181 I C -0.250 175.955 176.117 0.147 0.000 1.238 181 I CA 0.341 61.675 61.300 0.057 0.000 1.478 181 I CB 0.065 38.139 38.000 0.124 0.000 1.097 181 I HN 0.559 nan 8.210 nan 0.000 0.455 182 W N -0.305 120.909 121.300 -0.142 0.000 3.153 182 W HA 0.562 5.222 4.660 0.000 0.000 0.316 182 W C -1.419 174.971 176.519 -0.215 0.000 1.255 182 W CA -0.791 56.480 57.345 -0.123 0.000 1.192 182 W CB 0.575 30.044 29.460 0.014 0.000 1.400 182 W HN -0.148 nan 8.180 nan 0.000 0.568 183 E N 0.607 120.955 120.200 0.246 0.000 2.372 183 E HA 0.243 4.593 4.350 0.000 0.000 0.279 183 E C 0.575 177.391 176.600 0.361 0.000 0.946 183 E CA 0.104 56.587 56.400 0.137 0.000 0.769 183 E CB 2.449 32.075 29.700 -0.123 0.000 1.230 183 E HN 0.451 nan 8.360 nan 0.000 0.442 184 S N 1.621 117.536 115.700 0.359 0.000 2.382 184 S HA -0.156 4.314 4.470 0.000 0.000 0.228 184 S C 1.663 176.351 174.600 0.146 0.000 1.027 184 S CA 1.456 59.816 58.200 0.266 0.000 0.991 184 S CB -0.181 63.161 63.200 0.237 0.000 0.823 184 S HN 0.323 nan 8.310 nan 0.000 0.469 185 S N 1.454 117.226 115.700 0.120 0.000 2.851 185 S HA 0.544 5.015 4.470 0.000 0.000 0.227 185 S C 0.335 174.968 174.600 0.056 0.000 0.958 185 S CA -0.068 58.179 58.200 0.078 0.000 0.990 185 S CB -1.167 62.078 63.200 0.075 0.000 0.790 185 S HN 0.749 nan 8.310 nan 0.000 0.509 186 A N -0.155 122.700 122.820 0.059 0.000 2.325 186 A HA 0.668 4.988 4.320 0.000 0.000 0.333 186 A C 1.002 178.600 177.584 0.025 0.000 1.155 186 A CA -0.636 51.421 52.037 0.033 0.000 0.814 186 A CB 1.332 20.351 19.000 0.033 0.000 1.206 186 A HN 0.258 nan 8.150 nan 0.000 0.482 187 V N 1.478 121.397 119.914 0.008 0.000 2.500 187 V HA 0.060 4.180 4.120 0.000 0.000 0.243 187 V C 0.315 176.401 176.094 -0.014 0.000 1.039 187 V CA 1.269 63.567 62.300 -0.003 0.000 1.053 187 V CB 0.088 31.906 31.823 -0.008 0.000 0.695 187 V HN 0.602 nan 8.190 nan 0.000 0.463 188 V N -0.819 119.085 119.914 -0.017 0.000 2.932 188 V HA 0.843 4.963 4.120 0.000 0.000 0.307 188 V C -0.893 175.194 176.094 -0.012 0.000 1.147 188 V CA -0.265 62.018 62.300 -0.028 0.000 0.951 188 V CB 1.727 33.520 31.823 -0.050 0.000 1.031 188 V HN 0.253 nan 8.190 nan 0.000 0.426 189 A N 2.913 125.738 122.820 0.008 0.000 2.398 189 A HA 1.009 5.329 4.320 0.000 0.000 0.301 189 A C -0.444 177.179 177.584 0.065 0.000 1.041 189 A CA -0.097 51.972 52.037 0.054 0.000 0.711 189 A CB 2.001 21.073 19.000 0.121 0.000 1.240 189 A HN 1.441 nan 8.150 nan 0.000 0.420 190 S N 0.473 116.214 115.700 0.068 0.000 2.607 190 S HA 0.933 5.403 4.470 0.000 0.000 0.273 190 S C -0.819 173.845 174.600 0.106 0.000 1.148 190 S CA -0.644 57.572 58.200 0.027 0.000 0.833 190 S CB 1.459 64.607 63.200 -0.087 0.000 1.130 190 S HN 1.907 nan 8.310 nan 0.000 0.470 191 F N -1.197 118.765 119.950 0.021 0.000 2.668 191 F HA 0.909 5.437 4.527 0.000 0.000 0.309 191 F C -1.281 174.447 175.800 -0.120 0.000 1.117 191 F CA -0.887 57.030 58.000 -0.138 0.000 0.951 191 F CB 1.182 40.156 39.000 -0.043 0.000 1.323 191 F HN 0.937 nan 8.300 nan 0.000 0.451 192 E N 1.790 121.972 120.200 -0.030 0.000 2.343 192 E HA 0.851 5.202 4.350 0.000 0.000 0.278 192 E C -1.991 174.587 176.600 -0.038 0.000 0.910 192 E CA -1.375 55.019 56.400 -0.010 0.000 0.757 192 E CB 2.290 31.952 29.700 -0.063 0.000 1.218 192 E HN 1.202 nan 8.360 nan 0.000 0.435 193 A N 1.732 124.576 122.820 0.041 0.000 2.475 193 A HA 0.816 5.137 4.320 0.000 0.000 0.301 193 A C -0.979 176.617 177.584 0.021 0.000 1.059 193 A CA -0.681 51.391 52.037 0.059 0.000 0.710 193 A CB 2.314 21.282 19.000 -0.053 0.000 1.288 193 A HN 0.521 nan 8.150 nan 0.000 0.408 194 T N 1.696 116.316 114.554 0.111 0.000 2.971 194 T HA 0.690 5.040 4.350 0.000 0.000 0.304 194 T C -1.157 173.708 174.700 0.276 0.000 1.038 194 T CA -0.175 61.885 62.100 -0.066 0.000 1.007 194 T CB 0.758 69.461 68.868 -0.275 0.000 1.055 194 T HN 1.067 nan 8.240 nan 0.000 0.451 195 F N -0.512 119.481 119.950 0.071 0.000 2.601 195 F HA 0.812 5.339 4.527 0.000 0.000 0.309 195 F C -0.214 175.690 175.800 0.173 0.000 1.089 195 F CA -1.193 56.928 58.000 0.202 0.000 0.940 195 F CB 1.007 40.110 39.000 0.171 0.000 1.273 195 F HN 0.506 nan 8.300 nan 0.000 0.450 196 T N 0.627 115.365 114.554 0.306 0.000 2.855 196 T HA 0.816 5.167 4.350 0.000 0.000 0.281 196 T C -0.971 173.906 174.700 0.295 0.000 1.007 196 T CA -0.534 61.623 62.100 0.096 0.000 1.009 196 T CB 1.467 70.361 68.868 0.043 0.000 0.983 196 T HN 0.886 nan 8.240 nan 0.000 0.455 197 F N 1.137 121.175 119.950 0.148 0.000 2.613 197 F HA 0.863 5.390 4.527 0.001 0.000 0.314 197 F C -1.779 174.118 175.800 0.162 0.000 1.075 197 F CA -2.004 56.111 58.000 0.192 0.000 0.945 197 F CB 1.523 40.680 39.000 0.261 0.000 1.310 197 F HN 0.608 nan 8.300 nan 0.000 0.467 198 L N 3.562 124.990 121.223 0.340 0.000 2.406 198 L HA 0.622 4.962 4.340 0.000 0.000 0.270 198 L C -1.696 175.356 176.870 0.303 0.000 0.982 198 L CA -0.702 54.290 54.840 0.253 0.000 0.843 198 L CB 1.265 43.417 42.059 0.155 0.000 1.225 198 L HN 0.718 nan 8.230 nan 0.000 0.412 199 I N 5.069 125.861 120.570 0.370 0.000 2.355 199 I HA 0.436 4.606 4.170 0.000 0.000 0.288 199 I C -0.399 175.838 176.117 0.200 0.000 0.999 199 I CA -0.481 60.996 61.300 0.295 0.000 1.163 199 I CB 1.352 39.575 38.000 0.372 0.000 1.316 199 I HN 0.570 nan 8.210 nan 0.000 0.454 200 K N 4.796 125.279 120.400 0.139 0.000 2.471 200 K HA 0.509 4.829 4.320 0.000 0.000 0.252 200 K C -1.197 175.446 176.600 0.072 0.000 0.938 200 K CA -0.383 55.959 56.287 0.091 0.000 0.796 200 K CB 1.889 34.438 32.500 0.081 0.000 1.161 200 K HN 0.481 nan 8.250 nan 0.000 0.425 201 S N 5.249 120.979 115.700 0.050 0.000 2.596 201 S HA 0.386 4.857 4.470 0.000 0.000 0.318 201 S C -1.662 172.949 174.600 0.019 0.000 1.097 201 S CA -1.787 56.438 58.200 0.043 0.000 1.080 201 S CB 1.259 64.484 63.200 0.042 0.000 0.991 201 S HN 0.637 nan 8.310 nan 0.000 0.471 202 P HA -0.054 nan 4.420 nan 0.000 0.216 202 P C 0.512 177.815 177.300 0.005 0.000 1.153 202 P CA 0.935 64.043 63.100 0.014 0.000 0.844 202 P CB -0.175 31.539 31.700 0.024 0.000 0.787 203 D N -0.149 120.268 120.400 0.028 0.000 2.490 203 D HA -0.015 4.625 4.640 0.000 0.000 0.255 203 D C 0.395 176.666 176.300 -0.049 0.000 1.248 203 D CA 0.201 54.227 54.000 0.044 0.000 0.887 203 D CB -0.258 40.626 40.800 0.141 0.000 0.978 203 D HN 0.035 nan 8.370 nan 0.000 0.491 204 S N -0.103 115.518 115.700 -0.131 0.000 1.825 204 S HA -0.260 4.210 4.470 0.000 0.000 0.220 204 S C 0.398 174.774 174.600 -0.374 0.000 0.934 204 S CA 1.597 59.622 58.200 -0.292 0.000 1.630 204 S CB -1.436 61.489 63.200 -0.457 0.000 2.171 204 S HN 0.745 nan 8.310 nan 0.000 0.545 205 H N 3.405 122.406 119.070 -0.116 0.000 2.705 205 H HA 0.411 4.967 4.556 0.001 0.000 0.291 205 H C -2.574 172.716 175.328 -0.063 0.000 1.085 205 H CA -1.620 54.331 56.048 -0.162 0.000 1.357 205 H CB 0.405 29.907 29.762 -0.435 0.000 1.419 205 H HN 0.392 nan 8.280 nan 0.000 0.462 206 P HA 0.415 nan 4.420 nan 0.000 0.281 206 P C -0.838 176.589 177.300 0.211 0.000 1.249 206 P CA -0.487 62.693 63.100 0.133 0.000 0.810 206 P CB 1.690 33.445 31.700 0.091 0.000 1.008 207 A N 1.333 124.256 122.820 0.171 0.000 2.605 207 A HA 0.410 4.731 4.320 0.000 0.000 0.294 207 A C -0.188 177.449 177.584 0.088 0.000 1.062 207 A CA -0.448 51.673 52.037 0.139 0.000 0.682 207 A CB 0.770 19.756 19.000 -0.024 0.000 1.278 207 A HN 0.489 nan 8.150 nan 0.000 0.410 208 D N -0.002 120.442 120.400 0.073 0.000 2.454 208 D HA 0.404 5.045 4.640 0.000 0.000 0.214 208 D C 0.701 177.076 176.300 0.124 0.000 1.088 208 D CA 1.445 55.506 54.000 0.103 0.000 0.855 208 D CB 1.342 42.173 40.800 0.052 0.000 1.025 208 D HN 1.308 nan 8.370 nan 0.000 0.502 209 G N 0.671 109.531 108.800 0.099 0.000 2.347 209 G HA2 0.164 4.124 3.960 0.000 0.000 0.321 209 G HA3 0.164 4.124 3.960 0.000 0.000 0.321 209 G C -1.714 173.206 174.900 0.034 0.000 1.412 209 G CA -0.900 44.256 45.100 0.093 0.000 0.990 209 G HN 0.017 nan 8.290 nan 0.000 0.637 210 I N 0.434 121.000 120.570 -0.006 0.000 2.569 210 I HA 0.750 4.921 4.170 0.000 0.000 0.296 210 I C 0.380 176.467 176.117 -0.050 0.000 1.028 210 I CA -0.933 60.333 61.300 -0.056 0.000 1.082 210 I CB 2.146 40.091 38.000 -0.091 0.000 1.264 210 I HN 1.050 nan 8.210 nan 0.000 0.429 211 A N 4.826 127.616 122.820 -0.050 0.000 2.475 211 A HA 0.719 5.039 4.320 0.000 0.000 0.301 211 A C -1.525 176.076 177.584 0.028 0.000 1.059 211 A CA -0.413 51.640 52.037 0.028 0.000 0.710 211 A CB 1.482 20.505 19.000 0.038 0.000 1.288 211 A HN 0.563 nan 8.150 nan 0.000 0.408 212 F N 2.972 122.916 119.950 -0.011 0.000 2.420 212 F HA 0.781 5.308 4.527 0.000 0.000 0.342 212 F C -0.894 174.965 175.800 0.099 0.000 1.113 212 F CA -1.364 56.589 58.000 -0.079 0.000 1.059 212 F CB 0.826 39.877 39.000 0.085 0.000 1.128 212 F HN 0.594 nan 8.300 nan 0.000 0.475 213 F N 4.751 124.153 119.950 -0.913 0.000 2.629 213 F HA 0.828 5.355 4.527 0.000 0.000 0.316 213 F C -1.922 173.414 175.800 -0.774 0.000 1.081 213 F CA -1.876 55.731 58.000 -0.656 0.000 0.954 213 F CB 1.124 39.896 39.000 -0.379 0.000 1.337 213 F HN 0.294 nan 8.300 nan 0.000 0.474 214 I N 2.083 122.458 120.570 -0.325 0.000 2.498 214 I HA 0.651 4.821 4.170 0.000 0.000 0.290 214 I C -0.709 175.404 176.117 -0.006 0.000 1.032 214 I CA -0.503 60.630 61.300 -0.279 0.000 1.073 214 I CB 2.262 40.139 38.000 -0.205 0.000 1.251 214 I HN 0.923 nan 8.210 nan 0.000 0.426 215 S N 3.664 119.376 115.700 0.020 0.000 2.671 215 S HA 0.508 4.978 4.470 0.000 0.000 0.277 215 S C -1.048 173.582 174.600 0.050 0.000 1.165 215 S CA -1.154 57.095 58.200 0.082 0.000 0.822 215 S CB 1.450 64.751 63.200 0.169 0.000 1.150 215 S HN 0.633 nan 8.310 nan 0.000 0.479 216 N N 0.434 119.163 118.700 0.048 0.000 2.441 216 N HA 0.096 4.836 4.740 0.000 0.000 0.251 216 N C 1.130 176.654 175.510 0.024 0.000 1.242 216 N CA -0.365 52.709 53.050 0.041 0.000 0.898 216 N CB 0.229 38.734 38.487 0.031 0.000 1.100 216 N HN 0.699 nan 8.380 nan 0.000 0.443 217 I N 0.044 120.623 120.570 0.015 0.000 2.185 217 I HA -0.316 3.854 4.170 0.000 0.000 0.246 217 I C 1.371 177.461 176.117 -0.044 0.000 1.088 217 I CA 1.705 62.994 61.300 -0.018 0.000 1.347 217 I CB -0.375 37.606 38.000 -0.032 0.000 1.041 217 I HN 0.637 nan 8.210 nan 0.000 0.415 218 D N 0.139 120.516 120.400 -0.039 0.000 2.352 218 D HA -0.009 4.631 4.640 0.000 0.000 0.236 218 D C 0.696 176.973 176.300 -0.039 0.000 1.148 218 D CA 0.005 53.976 54.000 -0.048 0.000 0.844 218 D CB -0.114 40.658 40.800 -0.047 0.000 0.933 218 D HN 0.055 nan 8.370 nan 0.000 0.507 219 S N 0.287 115.973 115.700 -0.024 0.000 2.568 219 S HA 0.316 4.786 4.470 0.000 0.000 0.282 219 S C 0.104 174.673 174.600 -0.052 0.000 1.338 219 S CA -0.324 57.855 58.200 -0.035 0.000 1.045 219 S CB 0.422 63.617 63.200 -0.007 0.000 0.873 219 S HN 0.467 nan 8.310 nan 0.000 0.516 220 S N 3.902 119.551 115.700 -0.085 0.000 2.627 220 S HA 0.561 5.032 4.470 0.000 0.000 0.283 220 S C -0.475 174.045 174.600 -0.134 0.000 1.127 220 S CA -1.037 57.109 58.200 -0.090 0.000 0.863 220 S CB 0.563 63.721 63.200 -0.070 0.000 1.121 220 S HN 0.684 nan 8.310 nan 0.000 0.479 221 I N 2.246 122.736 120.570 -0.134 0.000 2.742 221 I HA 0.143 4.313 4.170 0.000 0.000 0.287 221 I C -2.153 173.888 176.117 -0.127 0.000 1.186 221 I CA -1.243 59.962 61.300 -0.158 0.000 1.417 221 I CB -0.104 37.820 38.000 -0.126 0.000 1.377 221 I HN 0.453 nan 8.210 nan 0.000 0.556 222 P HA 0.038 nan 4.420 nan 0.000 0.268 222 P C -0.571 176.686 177.300 -0.070 0.000 1.204 222 P CA -0.286 62.758 63.100 -0.092 0.000 0.768 222 P CB 0.464 32.111 31.700 -0.088 0.000 0.842 223 S N 1.704 117.373 115.700 -0.052 0.000 2.549 223 S HA 0.408 4.879 4.470 0.000 0.000 0.283 223 S C 1.373 175.951 174.600 -0.036 0.000 1.320 223 S CA 0.169 58.343 58.200 -0.044 0.000 1.058 223 S CB 0.129 63.307 63.200 -0.036 0.000 0.882 223 S HN 0.969 nan 8.310 nan 0.000 0.498 224 G N 1.618 110.396 108.800 -0.037 0.000 2.176 224 G HA2 -0.327 3.634 3.960 0.000 0.000 0.253 224 G HA3 -0.327 3.634 3.960 0.000 0.000 0.253 224 G C 0.547 175.429 174.900 -0.029 0.000 0.979 224 G CA 0.256 45.338 45.100 -0.030 0.000 0.641 224 G HN 1.805 nan 8.290 nan 0.000 0.530 225 S N 0.963 116.639 115.700 -0.040 0.000 2.871 225 S HA 0.451 4.921 4.470 0.000 0.000 0.254 225 S C 1.029 175.604 174.600 -0.042 0.000 1.088 225 S CA 0.893 59.071 58.200 -0.037 0.000 1.166 225 S CB -0.521 62.640 63.200 -0.064 0.000 0.826 225 S HN 1.397 nan 8.310 nan 0.000 0.471 226 T N -2.229 112.302 114.554 -0.039 0.000 2.814 226 T HA 0.709 5.059 4.350 0.000 0.000 0.284 226 T C 1.274 175.955 174.700 -0.032 0.000 0.998 226 T CA -0.088 61.987 62.100 -0.042 0.000 0.935 226 T CB 0.198 69.038 68.868 -0.047 0.000 1.167 226 T HN 1.213 nan 8.240 nan 0.000 0.545 227 G N 1.743 110.519 108.800 -0.039 0.000 2.596 227 G HA2 -0.398 3.562 3.960 0.000 0.000 0.295 227 G HA3 -0.398 3.562 3.960 0.000 0.000 0.295 227 G C 0.798 175.701 174.900 0.004 0.000 1.240 227 G CA 1.023 46.100 45.100 -0.038 0.000 0.985 227 G HN 1.271 nan 8.290 nan 0.000 0.555 228 R N 0.408 120.924 120.500 0.028 0.000 2.303 228 R HA 0.149 4.489 4.340 0.000 0.000 0.225 228 R C 2.266 178.614 176.300 0.080 0.000 1.114 228 R CA 1.971 58.117 56.100 0.077 0.000 1.007 228 R CB -0.415 29.941 30.300 0.093 0.000 0.861 228 R HN 0.463 nan 8.270 nan 0.000 0.471 229 L N 0.935 122.196 121.223 0.064 0.000 2.592 229 L HA 0.210 4.550 4.340 0.000 0.000 0.227 229 L C 0.480 177.409 176.870 0.099 0.000 1.127 229 L CA -0.048 54.856 54.840 0.107 0.000 0.884 229 L CB -0.181 41.925 42.059 0.079 0.000 1.065 229 L HN 0.216 nan 8.230 nan 0.000 0.457 230 L N 0.581 121.828 121.223 0.039 0.000 4.137 230 L HA -0.312 4.028 4.340 0.000 0.000 0.421 230 L C 1.183 177.983 176.870 -0.117 0.000 1.162 230 L CA 0.456 55.287 54.840 -0.016 0.000 0.978 230 L CB -2.427 39.649 42.059 0.028 0.000 1.957 230 L HN 0.557 nan 8.230 nan 0.000 0.978 231 G N -1.189 107.531 108.800 -0.134 0.000 2.153 231 G HA2 -0.321 3.639 3.960 0.000 0.000 0.252 231 G HA3 -0.321 3.639 3.960 0.000 0.000 0.252 231 G C 0.592 175.267 174.900 -0.375 0.000 0.994 231 G CA 0.566 45.537 45.100 -0.214 0.000 0.698 231 G HN 0.455 nan 8.290 nan 0.000 0.521 232 L N -2.564 118.407 121.223 -0.422 0.000 2.730 232 L HA 0.489 4.829 4.340 0.000 0.000 0.236 232 L C 0.599 176.965 176.870 -0.839 0.000 1.061 232 L CA 0.001 54.371 54.840 -0.783 0.000 0.898 232 L CB 0.273 41.666 42.059 -1.110 0.000 1.270 232 L HN 0.106 nan 8.230 nan 0.000 0.500 233 F N 0.364 120.239 119.950 -0.124 0.000 2.538 233 F HA 0.410 4.937 4.527 0.000 0.000 0.325 233 F C -1.536 174.221 175.800 -0.070 0.000 1.066 233 F CA -2.126 55.823 58.000 -0.086 0.000 0.946 233 F CB 0.641 39.603 39.000 -0.062 0.000 1.199 233 F HN -0.305 nan 8.300 nan 0.000 0.473 234 P HA -0.031 nan 4.420 nan 0.000 0.218 234 P C -0.561 176.768 177.300 0.048 0.000 1.152 234 P CA 1.325 64.455 63.100 0.050 0.000 0.826 234 P CB 0.340 32.061 31.700 0.035 0.000 0.790 235 D N -1.608 118.830 120.400 0.064 0.000 2.798 235 D HA 0.414 5.054 4.640 0.000 0.000 0.308 235 D C -0.492 175.821 176.300 0.021 0.000 1.187 235 D CA -1.046 52.973 54.000 0.032 0.000 1.033 235 D CB -0.096 40.712 40.800 0.014 0.000 1.445 235 D HN -0.102 nan 8.370 nan 0.000 0.550 236 A N -0.331 122.485 122.820 -0.006 0.000 2.640 236 A HA 0.271 4.591 4.320 0.000 0.000 0.282 236 A C 0.007 177.553 177.584 -0.063 0.000 1.357 236 A CA -0.447 51.568 52.037 -0.036 0.000 0.946 236 A CB -1.524 17.465 19.000 -0.019 0.000 1.065 236 A HN 0.441 nan 8.150 nan 0.000 0.541 237 N N 0.000 118.662 118.700 -0.063 0.000 1.763 237 N HA 0.000 4.740 4.740 0.000 0.000 0.220 237 N CA 0.000 53.011 53.050 -0.066 0.000 0.885 237 N CB 0.000 38.464 38.487 -0.039 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667