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 3cc2_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQATIYDLDG NTDGEVDLPD VFETPVRSDL IGKAVRAAQA NRKQDYGSDE DATA SEQUENCE YAGLRTPAES FGSGRGQAHV PKQDGRARRV PQAVKGRSAH PPKTEKDRSL DATA SEQUENCE DLNDKERQLA VRSALAATAD ADLVADRGHE FDRDEVPVVV SDDFEDLVKT DATA SEQUENCE QEVVSLLEAL DVHADIDRAD ETKIKAGQGS ARGRKYRRPA SILFVTSDEP DATA SEQUENCE STAARNLAGA DVATASEVNT EDLAPGGAPG RLTVFTESAL AEVAER 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 0.000 176.266 176.300 -0.057 0.000 1.140 1 M CA 0.000 55.278 55.300 -0.037 0.000 0.988 1 M CB 0.000 32.576 32.600 -0.040 0.000 1.302 2 Q N 1.010 120.773 119.800 -0.062 0.000 2.306 2 Q HA 0.872 5.212 4.340 -0.000 0.000 0.265 2 Q C -1.239 174.705 176.000 -0.094 0.000 1.022 2 Q CA -0.739 55.021 55.803 -0.072 0.000 0.853 2 Q CB 1.962 30.666 28.738 -0.056 0.000 1.327 2 Q HN 0.666 nan 8.270 nan 0.000 0.449 3 A N 1.282 124.037 122.820 -0.109 0.000 2.335 3 A HA 0.633 4.953 4.320 -0.000 0.000 0.304 3 A C -0.695 176.832 177.584 -0.095 0.000 1.118 3 A CA -0.815 51.151 52.037 -0.119 0.000 0.757 3 A CB 1.050 19.939 19.000 -0.186 0.000 1.188 3 A HN 0.664 nan 8.150 nan 0.000 0.460 4 T N 3.879 118.387 114.554 -0.076 0.000 2.752 4 T HA 0.324 4.674 4.350 -0.000 0.000 0.295 4 T C 0.445 175.035 174.700 -0.183 0.000 0.923 4 T CA 0.488 62.495 62.100 -0.155 0.000 1.112 4 T CB -0.481 68.269 68.868 -0.196 0.000 0.884 4 T HN 0.434 nan 8.240 nan 0.000 0.525 5 I N 3.498 123.945 120.570 -0.204 0.000 2.575 5 I HA 0.259 4.429 4.170 -0.000 0.000 0.285 5 I C -0.410 175.546 176.117 -0.268 0.000 1.085 5 I CA -0.448 60.781 61.300 -0.118 0.000 1.403 5 I CB 0.485 38.441 38.000 -0.074 0.000 1.409 5 I HN 0.549 nan 8.210 nan 0.000 0.557 6 Y N 3.392 123.687 120.300 -0.009 0.000 2.409 6 Y HA 0.233 4.783 4.550 -0.000 0.000 0.343 6 Y C 0.211 176.125 175.900 0.023 0.000 0.973 6 Y CA -1.095 57.007 58.100 0.004 0.000 1.064 6 Y CB 1.257 39.717 38.460 0.000 0.000 1.207 6 Y HN 0.570 nan 8.280 nan 0.000 0.452 7 D N 1.476 121.973 120.400 0.162 0.000 2.433 7 D HA 0.062 4.702 4.640 -0.000 0.000 0.255 7 D C 0.680 177.069 176.300 0.148 0.000 1.226 7 D CA -0.399 53.675 54.000 0.123 0.000 1.015 7 D CB 0.885 41.731 40.800 0.077 0.000 1.091 7 D HN 0.619 nan 8.370 nan 0.000 0.527 8 L N -0.422 120.878 121.223 0.127 0.000 2.633 8 L HA -0.054 4.286 4.340 -0.000 0.000 0.235 8 L C 0.789 177.721 176.870 0.104 0.000 1.163 8 L CA 0.696 55.615 54.840 0.131 0.000 0.859 8 L CB -0.362 41.764 42.059 0.111 0.000 0.973 8 L HN 0.296 nan 8.230 nan 0.000 0.451 9 D N -0.458 120.001 120.400 0.098 0.000 2.407 9 D HA 0.121 4.761 4.640 -0.000 0.000 0.208 9 D C 1.562 177.918 176.300 0.093 0.000 1.083 9 D CA 0.918 54.966 54.000 0.080 0.000 0.844 9 D CB 1.146 41.984 40.800 0.063 0.000 0.967 9 D HN 0.296 nan 8.370 nan 0.000 0.506 10 G N 1.443 110.324 108.800 0.135 0.000 2.157 10 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.239 10 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.239 10 G C 0.159 175.234 174.900 0.292 0.000 0.982 10 G CA -0.393 44.804 45.100 0.161 0.000 0.650 10 G HN 0.164 nan 8.290 nan 0.000 0.527 11 N N 1.285 120.122 118.700 0.228 0.000 2.487 11 N HA 0.505 5.245 4.740 -0.000 0.000 0.292 11 N C 0.720 176.265 175.510 0.058 0.000 1.108 11 N CA 0.436 53.581 53.050 0.160 0.000 0.956 11 N CB 1.182 39.714 38.487 0.075 0.000 1.176 11 N HN 0.490 nan 8.380 nan 0.000 0.484 12 T N -1.747 112.747 114.554 -0.100 0.000 2.946 12 T HA 0.017 4.367 4.350 -0.000 0.000 0.311 12 T C 0.102 174.688 174.700 -0.189 0.000 1.063 12 T CA -0.127 61.765 62.100 -0.346 0.000 1.139 12 T CB 0.734 69.439 68.868 -0.273 0.000 0.994 12 T HN 0.407 nan 8.240 nan 0.000 0.547 13 D N 1.520 121.793 120.400 -0.212 0.000 3.060 13 D HA 0.372 5.012 4.640 -0.000 0.000 0.326 13 D C 0.770 177.007 176.300 -0.105 0.000 1.253 13 D CA 0.568 54.503 54.000 -0.108 0.000 0.737 13 D CB -0.005 40.760 40.800 -0.058 0.000 1.260 13 D HN 1.202 nan 8.370 nan 0.000 0.542 14 G N 1.680 110.411 108.800 -0.116 0.000 2.545 14 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.216 14 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.216 14 G C -0.774 174.056 174.900 -0.117 0.000 1.314 14 G CA -0.039 45.005 45.100 -0.094 0.000 0.906 14 G HN 0.487 nan 8.290 nan 0.000 0.563 15 E N -2.518 117.630 120.200 -0.088 0.000 2.401 15 E HA 0.580 4.930 4.350 -0.000 0.000 0.283 15 E C -1.032 175.527 176.600 -0.068 0.000 1.053 15 E CA -1.070 55.277 56.400 -0.089 0.000 0.842 15 E CB 1.546 31.190 29.700 -0.093 0.000 1.222 15 E HN 1.178 nan 8.360 nan 0.000 0.429 16 V N 0.236 120.107 119.914 -0.072 0.000 3.113 16 V HA 0.385 4.505 4.120 -0.000 0.000 0.316 16 V C -0.561 175.488 176.094 -0.074 0.000 1.125 16 V CA -1.140 61.123 62.300 -0.063 0.000 1.026 16 V CB 1.851 33.641 31.823 -0.056 0.000 1.080 16 V HN 0.721 nan 8.190 nan 0.000 0.444 17 D N 1.946 122.309 120.400 -0.061 0.000 2.383 17 D HA 0.248 4.888 4.640 -0.000 0.000 0.252 17 D C -0.262 175.985 176.300 -0.088 0.000 1.166 17 D CA -0.081 53.882 54.000 -0.062 0.000 0.879 17 D CB 1.635 42.413 40.800 -0.037 0.000 1.164 17 D HN 0.346 nan 8.370 nan 0.000 0.462 18 L N 5.790 126.941 121.223 -0.118 0.000 2.369 18 L HA 0.194 4.534 4.340 -0.000 0.000 0.279 18 L C -2.043 174.792 176.870 -0.058 0.000 1.108 18 L CA -1.138 53.585 54.840 -0.195 0.000 0.852 18 L CB 0.231 42.138 42.059 -0.253 0.000 1.169 18 L HN 0.162 nan 8.230 nan 0.000 0.452 19 P HA -0.026 nan 4.420 nan 0.000 0.267 19 P C -0.131 177.268 177.300 0.165 0.000 1.201 19 P CA -0.073 63.094 63.100 0.111 0.000 0.775 19 P CB 0.642 32.429 31.700 0.146 0.000 0.854 20 D N 0.922 121.371 120.400 0.082 0.000 2.190 20 D HA -0.141 4.498 4.640 -0.000 0.000 0.200 20 D C 1.792 178.118 176.300 0.043 0.000 0.992 20 D CA 1.497 55.531 54.000 0.056 0.000 0.854 20 D CB -0.617 40.197 40.800 0.023 0.000 0.936 20 D HN 0.286 nan 8.370 nan 0.000 0.462 21 V N -1.178 118.735 119.914 -0.002 0.000 2.568 21 V HA -0.237 3.883 4.120 -0.000 0.000 0.253 21 V C 2.001 177.978 176.094 -0.195 0.000 1.072 21 V CA 1.304 63.525 62.300 -0.132 0.000 1.084 21 V CB -1.347 30.326 31.823 -0.251 0.000 0.676 21 V HN -0.022 nan 8.190 nan 0.000 0.469 22 F N 1.003 120.918 119.950 -0.058 0.000 2.771 22 F HA 0.146 4.673 4.527 -0.000 0.000 0.299 22 F C 2.194 177.971 175.800 -0.037 0.000 1.177 22 F CA 1.095 59.060 58.000 -0.059 0.000 1.450 22 F CB -0.377 38.565 39.000 -0.098 0.000 1.114 22 F HN 0.266 nan 8.300 nan 0.000 0.587 23 E N -1.093 119.160 120.200 0.089 0.000 2.498 23 E HA 0.062 4.412 4.350 -0.000 0.000 0.203 23 E C 0.342 176.952 176.600 0.017 0.000 1.013 23 E CA -0.043 56.388 56.400 0.052 0.000 0.927 23 E CB 0.324 30.050 29.700 0.043 0.000 1.012 23 E HN 0.042 nan 8.360 nan 0.000 0.482 24 T N 4.594 119.142 114.554 -0.011 0.000 2.867 24 T HA 0.048 4.398 4.350 -0.000 0.000 0.297 24 T C -2.270 172.423 174.700 -0.011 0.000 0.989 24 T CA -0.971 61.115 62.100 -0.024 0.000 1.159 24 T CB 0.458 69.291 68.868 -0.057 0.000 0.928 24 T HN 0.045 nan 8.240 nan 0.000 0.538 25 P HA 0.031 nan 4.420 nan 0.000 0.261 25 P C -0.203 177.097 177.300 -0.000 0.000 1.183 25 P CA -0.201 62.900 63.100 0.002 0.000 0.761 25 P CB 0.272 31.973 31.700 0.001 0.000 0.785 26 V N 5.493 125.411 119.914 0.007 0.000 2.458 26 V HA -0.034 4.086 4.120 -0.000 0.000 0.287 26 V C 1.282 177.380 176.094 0.006 0.000 1.009 26 V CA 0.688 62.993 62.300 0.008 0.000 1.091 26 V CB -0.675 31.159 31.823 0.019 0.000 0.960 26 V HN 0.486 nan 8.190 nan 0.000 0.476 27 R N 3.706 124.207 120.500 0.002 0.000 2.396 27 R HA 0.271 4.611 4.340 -0.000 0.000 0.292 27 R C 1.328 177.630 176.300 0.003 0.000 1.240 27 R CA 0.374 56.475 56.100 0.002 0.000 1.270 27 R CB 0.726 31.024 30.300 -0.003 0.000 1.108 27 R HN 0.824 nan 8.270 nan 0.000 0.573 28 S N 1.332 117.036 115.700 0.007 0.000 2.419 28 S HA -0.189 4.280 4.470 -0.000 0.000 0.233 28 S C 1.311 175.914 174.600 0.006 0.000 1.016 28 S CA 1.307 59.512 58.200 0.008 0.000 0.974 28 S CB -0.165 63.041 63.200 0.011 0.000 0.786 28 S HN 0.712 nan 8.310 nan 0.000 0.492 29 D N 2.011 122.414 120.400 0.004 0.000 2.149 29 D HA -0.082 4.558 4.640 -0.000 0.000 0.201 29 D C 2.046 178.347 176.300 0.002 0.000 0.972 29 D CA 0.727 54.729 54.000 0.003 0.000 0.835 29 D CB -0.536 40.265 40.800 0.002 0.000 0.966 29 D HN 0.477 nan 8.370 nan 0.000 0.476 30 L N 0.171 121.395 121.223 0.000 0.000 2.156 30 L HA 0.012 4.352 4.340 -0.000 0.000 0.208 30 L C 2.795 179.665 176.870 -0.001 0.000 1.095 30 L CA 0.445 55.285 54.840 -0.001 0.000 0.770 30 L CB -0.228 41.829 42.059 -0.004 0.000 0.914 30 L HN -0.053 nan 8.230 nan 0.000 0.439 31 I N 0.007 120.577 120.570 0.000 0.000 2.202 31 I HA -0.187 3.983 4.170 -0.000 0.000 0.242 31 I C 2.633 178.752 176.117 0.004 0.000 1.091 31 I CA 1.450 62.751 61.300 0.001 0.000 1.368 31 I CB -0.828 37.175 38.000 0.004 0.000 1.058 31 I HN 0.254 nan 8.210 nan 0.000 0.410 32 G N 0.739 109.542 108.800 0.004 0.000 2.422 32 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.218 32 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.218 32 G C 1.725 176.627 174.900 0.004 0.000 1.146 32 G CA 0.735 45.838 45.100 0.005 0.000 0.769 32 G HN 0.314 nan 8.290 nan 0.000 0.547 33 K N 0.459 120.861 120.400 0.003 0.000 2.097 33 K HA 0.122 4.442 4.320 -0.000 0.000 0.205 33 K C 2.771 179.372 176.600 0.003 0.000 1.050 33 K CA 1.075 57.364 56.287 0.003 0.000 0.938 33 K CB -0.244 32.257 32.500 0.001 0.000 0.718 33 K HN 0.205 nan 8.250 nan 0.000 0.442 34 A N 0.542 123.363 122.820 0.002 0.000 1.898 34 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 34 A C 2.168 179.755 177.584 0.004 0.000 1.181 34 A CA 1.428 53.466 52.037 0.002 0.000 0.620 34 A CB -0.470 18.530 19.000 -0.000 0.000 0.819 34 A HN 0.161 nan 8.150 nan 0.000 0.442 35 V N -0.348 119.569 119.914 0.005 0.000 2.379 35 V HA -0.198 3.922 4.120 -0.000 0.000 0.245 35 V C 2.572 178.670 176.094 0.007 0.000 1.044 35 V CA 2.044 64.348 62.300 0.006 0.000 1.036 35 V CB -0.778 31.050 31.823 0.007 0.000 0.664 35 V HN 0.537 nan 8.190 nan 0.000 0.453 36 R N -0.085 120.419 120.500 0.007 0.000 2.091 36 R HA -0.182 4.158 4.340 -0.000 0.000 0.238 36 R C 2.366 178.671 176.300 0.008 0.000 1.136 36 R CA 1.677 57.782 56.100 0.007 0.000 0.959 36 R CB -0.450 29.854 30.300 0.007 0.000 0.856 36 R HN 0.542 nan 8.270 nan 0.000 0.437 37 A N 0.449 123.274 122.820 0.007 0.000 1.873 37 A HA -0.080 4.240 4.320 -0.000 0.000 0.215 37 A C 2.296 179.886 177.584 0.009 0.000 1.186 37 A CA 1.561 53.602 52.037 0.007 0.000 0.616 37 A CB -0.697 18.306 19.000 0.005 0.000 0.823 37 A HN 0.456 nan 8.150 nan 0.000 0.442 38 A N -0.638 122.187 122.820 0.008 0.000 1.940 38 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 38 A C 2.130 179.720 177.584 0.011 0.000 1.176 38 A CA 1.715 53.757 52.037 0.009 0.000 0.631 38 A CB -0.561 18.444 19.000 0.008 0.000 0.814 38 A HN 0.672 nan 8.150 nan 0.000 0.446 39 Q N -0.846 118.961 119.800 0.011 0.000 2.079 39 Q HA -0.047 4.293 4.340 -0.000 0.000 0.200 39 Q C 2.453 178.462 176.000 0.015 0.000 0.974 39 Q CA 1.221 57.031 55.803 0.012 0.000 0.840 39 Q CB -0.334 28.410 28.738 0.011 0.000 0.898 39 Q HN 0.684 nan 8.270 nan 0.000 0.430 40 A N 1.692 124.521 122.820 0.016 0.000 1.898 40 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 40 A C 1.710 179.307 177.584 0.022 0.000 1.181 40 A CA 1.291 53.340 52.037 0.020 0.000 0.620 40 A CB -0.432 18.579 19.000 0.018 0.000 0.819 40 A HN 0.282 nan 8.150 nan 0.000 0.442 41 N N 0.176 118.887 118.700 0.017 0.000 2.519 41 N HA -0.149 4.591 4.740 -0.000 0.000 0.186 41 N C 1.458 176.979 175.510 0.018 0.000 1.062 41 N CA 1.461 54.521 53.050 0.016 0.000 0.910 41 N CB -0.320 38.174 38.487 0.012 0.000 0.958 41 N HN 0.816 nan 8.380 nan 0.000 0.445 42 R N -0.605 119.907 120.500 0.019 0.000 2.362 42 R HA 0.265 4.605 4.340 -0.000 0.000 0.227 42 R C -0.051 176.263 176.300 0.023 0.000 0.905 42 R CA -0.335 55.776 56.100 0.019 0.000 1.067 42 R CB 0.230 30.539 30.300 0.015 0.000 1.078 42 R HN -0.247 nan 8.270 nan 0.000 0.516 43 K N 2.287 122.705 120.400 0.030 0.000 2.298 43 K HA 0.112 4.432 4.320 -0.000 0.000 0.280 43 K C -0.409 176.225 176.600 0.056 0.000 1.032 43 K CA 0.087 56.399 56.287 0.041 0.000 0.958 43 K CB 1.016 33.548 32.500 0.053 0.000 0.978 43 K HN 0.187 nan 8.250 nan 0.000 0.472 44 Q N 1.607 121.446 119.800 0.064 0.000 2.259 44 Q HA 0.156 4.496 4.340 -0.000 0.000 0.249 44 Q C -0.632 175.462 176.000 0.156 0.000 0.914 44 Q CA -0.732 55.120 55.803 0.082 0.000 0.904 44 Q CB 1.079 29.852 28.738 0.060 0.000 1.213 44 Q HN 0.475 nan 8.270 nan 0.000 0.428 45 D N 1.597 122.070 120.400 0.123 0.000 2.399 45 D HA 0.159 4.799 4.640 -0.000 0.000 0.241 45 D C -0.677 175.746 176.300 0.206 0.000 1.133 45 D CA 0.679 54.751 54.000 0.121 0.000 0.890 45 D CB 0.434 41.258 40.800 0.040 0.000 1.201 45 D HN 0.387 nan 8.370 nan 0.000 0.432 46 Y N -1.563 118.738 120.300 0.003 0.000 2.744 46 Y HA 0.712 5.262 4.550 -0.000 0.000 0.330 46 Y C -0.337 175.565 175.900 0.003 0.000 1.263 46 Y CA -1.146 56.956 58.100 0.004 0.000 1.065 46 Y CB 1.374 39.836 38.460 0.004 0.000 1.306 46 Y HN 0.538 nan 8.280 nan 0.000 0.459 47 G N 0.422 109.252 108.800 0.051 0.000 2.368 47 G HA2 0.446 4.406 3.960 -0.000 0.000 0.303 47 G HA3 0.446 4.406 3.960 -0.000 0.000 0.303 47 G C -1.357 173.568 174.900 0.042 0.000 1.590 47 G CA -0.572 44.493 45.100 -0.058 0.000 0.938 47 G HN 1.244 nan 8.290 nan 0.000 0.675 48 S N 0.566 116.284 115.700 0.030 0.000 2.600 48 S HA 0.453 4.923 4.470 -0.000 0.000 0.265 48 S C 0.225 174.834 174.600 0.015 0.000 1.325 48 S CA -0.283 57.939 58.200 0.035 0.000 1.002 48 S CB 1.491 64.707 63.200 0.028 0.000 0.921 48 S HN 0.760 nan 8.310 nan 0.000 0.554 49 D N 0.769 121.185 120.400 0.027 0.000 2.487 49 D HA -0.015 4.625 4.640 -0.000 0.000 0.243 49 D C 1.143 177.443 176.300 0.000 0.000 1.154 49 D CA 0.193 54.212 54.000 0.032 0.000 0.876 49 D CB 0.540 41.374 40.800 0.058 0.000 1.161 49 D HN 0.653 nan 8.370 nan 0.000 0.478 50 E N 2.957 123.133 120.200 -0.039 0.000 2.209 50 E HA -0.230 4.120 4.350 -0.000 0.000 0.196 50 E C 0.772 177.208 176.600 -0.274 0.000 0.993 50 E CA 0.999 57.295 56.400 -0.174 0.000 0.819 50 E CB -0.008 29.543 29.700 -0.249 0.000 0.745 50 E HN 0.672 nan 8.360 nan 0.000 0.477 51 Y N 0.057 120.353 120.300 -0.005 0.000 2.507 51 Y HA 0.299 4.849 4.550 -0.000 0.000 0.254 51 Y C 0.780 176.676 175.900 -0.006 0.000 1.171 51 Y CA -0.554 57.541 58.100 -0.007 0.000 1.238 51 Y CB 0.696 39.153 38.460 -0.006 0.000 1.148 51 Y HN -0.131 nan 8.280 nan 0.000 0.525 52 A N 0.569 123.451 122.820 0.103 0.000 2.545 52 A HA 0.374 4.694 4.320 -0.000 0.000 0.253 52 A C 1.571 179.185 177.584 0.050 0.000 1.074 52 A CA 1.082 53.160 52.037 0.067 0.000 0.760 52 A CB -0.894 18.131 19.000 0.040 0.000 1.005 52 A HN 0.891 nan 8.150 nan 0.000 0.506 53 G N 1.384 110.214 108.800 0.050 0.000 2.225 53 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.254 53 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.254 53 G C 0.621 175.547 174.900 0.044 0.000 0.988 53 G CA 0.525 45.645 45.100 0.035 0.000 0.625 53 G HN 0.846 nan 8.290 nan 0.000 0.527 54 L N -0.129 121.144 121.223 0.083 0.000 2.585 54 L HA 0.309 4.649 4.340 -0.000 0.000 0.226 54 L C 1.680 178.601 176.870 0.085 0.000 1.113 54 L CA -0.166 54.737 54.840 0.105 0.000 0.876 54 L CB 0.204 42.380 42.059 0.194 0.000 1.072 54 L HN 0.076 nan 8.230 nan 0.000 0.468 55 R N 0.678 121.212 120.500 0.057 0.000 4.164 55 R HA 0.168 4.508 4.340 -0.000 0.000 0.195 55 R C -0.159 176.139 176.300 -0.003 0.000 1.712 55 R CA 0.117 56.220 56.100 0.004 0.000 1.457 55 R CB -0.128 30.168 30.300 -0.007 0.000 1.387 55 R HN -0.059 nan 8.270 nan 0.000 0.785 56 T N -0.156 114.396 114.554 -0.003 0.000 2.977 56 T HA 0.266 4.616 4.350 -0.000 0.000 0.345 56 T C -2.450 172.240 174.700 -0.017 0.000 1.562 56 T CA -1.206 60.888 62.100 -0.010 0.000 1.090 56 T CB 1.683 70.548 68.868 -0.005 0.000 1.383 56 T HN 0.184 nan 8.240 nan 0.000 0.484 57 P HA 0.400 nan 4.420 nan 0.000 0.266 57 P C 0.317 177.585 177.300 -0.053 0.000 1.381 57 P CA -0.184 62.894 63.100 -0.037 0.000 0.940 57 P CB -0.226 31.451 31.700 -0.038 0.000 1.435 58 A N 0.727 123.518 122.820 -0.048 0.000 2.603 58 A HA -0.009 4.311 4.320 -0.000 0.000 0.235 58 A C 0.297 177.824 177.584 -0.095 0.000 1.035 58 A CA 0.757 52.752 52.037 -0.068 0.000 0.755 58 A CB -0.158 18.818 19.000 -0.041 0.000 0.954 58 A HN 0.287 nan 8.150 nan 0.000 0.511 59 E N 0.583 120.685 120.200 -0.163 0.000 2.343 59 E HA 0.444 4.794 4.350 -0.000 0.000 0.270 59 E C -0.772 175.669 176.600 -0.265 0.000 0.895 59 E CA -0.595 55.688 56.400 -0.195 0.000 0.767 59 E CB 2.067 31.629 29.700 -0.230 0.000 1.248 59 E HN 0.671 nan 8.360 nan 0.000 0.440 60 S N 1.310 116.898 115.700 -0.186 0.000 2.562 60 S HA 0.213 4.683 4.470 -0.000 0.000 0.275 60 S C 0.333 174.817 174.600 -0.194 0.000 1.281 60 S CA -0.334 57.787 58.200 -0.131 0.000 1.045 60 S CB 0.262 63.434 63.200 -0.047 0.000 0.962 60 S HN 0.488 nan 8.310 nan 0.000 0.503 61 F N 3.654 123.573 119.950 -0.052 0.000 2.558 61 F HA 0.259 4.786 4.527 -0.000 0.000 0.298 61 F C 1.911 177.635 175.800 -0.126 0.000 1.119 61 F CA 0.854 58.817 58.000 -0.062 0.000 1.451 61 F CB -0.462 38.521 39.000 -0.028 0.000 1.091 61 F HN 1.008 nan 8.300 nan 0.000 0.563 62 G N 0.007 108.755 108.800 -0.088 0.000 2.642 62 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.231 62 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.231 62 G C -0.102 174.646 174.900 -0.254 0.000 1.338 62 G CA -0.519 44.306 45.100 -0.457 0.000 0.883 62 G HN 0.204 nan 8.290 nan 0.000 0.570 63 S N 0.116 115.732 115.700 -0.141 0.000 2.600 63 S HA 0.547 5.017 4.470 -0.000 0.000 0.265 63 S C 1.470 176.113 174.600 0.073 0.000 1.325 63 S CA 1.416 59.706 58.200 0.151 0.000 1.002 63 S CB 1.111 64.414 63.200 0.172 0.000 0.921 63 S HN 2.578 nan 8.310 nan 0.000 0.554 64 G N 1.346 110.188 108.800 0.070 0.000 2.699 64 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.198 64 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.198 64 G C 0.473 175.372 174.900 -0.001 0.000 1.033 64 G CA -0.088 45.029 45.100 0.028 0.000 0.728 64 G HN 0.702 nan 8.290 nan 0.000 0.484 65 R N 0.994 121.485 120.500 -0.014 0.000 2.552 65 R HA 0.527 4.867 4.340 -0.000 0.000 0.314 65 R C 1.402 177.684 176.300 -0.031 0.000 1.041 65 R CA 0.597 56.663 56.100 -0.057 0.000 1.076 65 R CB 0.284 30.491 30.300 -0.155 0.000 1.290 65 R HN 1.490 nan 8.270 nan 0.000 0.563 66 G N 1.118 109.920 108.800 0.004 0.000 2.225 66 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.267 66 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.267 66 G C -0.299 174.610 174.900 0.015 0.000 1.024 66 G CA 0.535 45.640 45.100 0.008 0.000 0.784 66 G HN 0.516 nan 8.290 nan 0.000 0.507 67 Q N -0.865 118.960 119.800 0.042 0.000 2.387 67 Q HA 0.753 5.093 4.340 -0.000 0.000 0.273 67 Q C 0.384 176.451 176.000 0.111 0.000 1.089 67 Q CA -0.125 55.714 55.803 0.060 0.000 0.824 67 Q CB 1.737 30.508 28.738 0.056 0.000 1.367 67 Q HN 0.892 nan 8.270 nan 0.000 0.443 68 A N 1.354 124.225 122.820 0.084 0.000 2.445 68 A HA 0.105 4.425 4.320 -0.000 0.000 0.242 68 A C -0.791 176.912 177.584 0.197 0.000 1.075 68 A CA 0.060 52.140 52.037 0.071 0.000 0.777 68 A CB -0.052 18.968 19.000 0.034 0.000 1.013 68 A HN 0.868 nan 8.150 nan 0.000 0.493 69 H N 1.136 120.234 119.070 0.046 0.000 3.460 69 H HA 0.286 4.842 4.556 -0.000 0.000 0.238 69 H C -0.706 174.647 175.328 0.041 0.000 1.752 69 H CA -0.406 55.672 56.048 0.051 0.000 1.503 69 H CB -0.345 29.439 29.762 0.036 0.000 1.830 69 H HN 0.278 nan 8.280 nan 0.000 0.614 70 V N 3.807 123.818 119.914 0.162 0.000 2.540 70 V HA 0.192 4.312 4.120 -0.000 0.000 0.302 70 V C -2.087 174.046 176.094 0.065 0.000 1.035 70 V CA -2.368 59.988 62.300 0.095 0.000 0.873 70 V CB 2.025 33.896 31.823 0.079 0.000 0.992 70 V HN 0.443 nan 8.190 nan 0.000 0.428 71 P HA 0.192 nan 4.420 nan 0.000 0.263 71 P C -0.742 176.554 177.300 -0.007 0.000 1.195 71 P CA 0.272 63.361 63.100 -0.020 0.000 0.762 71 P CB 0.332 32.019 31.700 -0.021 0.000 0.799 72 K N 2.506 122.881 120.400 -0.042 0.000 2.435 72 K HA 0.583 4.903 4.320 -0.000 0.000 0.251 72 K C -0.823 175.753 176.600 -0.039 0.000 0.954 72 K CA -0.856 55.435 56.287 0.006 0.000 0.820 72 K CB 2.012 34.589 32.500 0.129 0.000 1.292 72 K HN 0.193 nan 8.250 nan 0.000 0.436 73 Q N 1.677 121.480 119.800 0.005 0.000 2.274 73 Q HA 0.199 4.539 4.340 -0.000 0.000 0.268 73 Q C -1.610 174.409 176.000 0.031 0.000 1.015 73 Q CA -0.154 55.647 55.803 -0.003 0.000 0.775 73 Q CB 1.108 29.839 28.738 -0.012 0.000 1.256 73 Q HN 0.569 nan 8.270 nan 0.000 0.442 74 D N 3.659 124.085 120.400 0.044 0.000 2.708 74 D HA -0.185 4.455 4.640 -0.000 0.000 0.236 74 D C 0.495 176.837 176.300 0.070 0.000 1.146 74 D CA 1.848 55.881 54.000 0.055 0.000 0.662 74 D CB -1.285 39.534 40.800 0.032 0.000 1.059 74 D HN 1.139 nan 8.370 nan 0.000 0.428 75 G N -0.158 108.710 108.800 0.114 0.000 2.203 75 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.263 75 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.263 75 G C 0.279 175.229 174.900 0.083 0.000 1.012 75 G CA 0.704 45.873 45.100 0.115 0.000 0.749 75 G HN 0.675 nan 8.290 nan 0.000 0.512 76 R N -0.185 120.359 120.500 0.073 0.000 2.532 76 R HA 0.683 5.023 4.340 -0.000 0.000 0.297 76 R C 0.516 176.845 176.300 0.048 0.000 0.984 76 R CA -0.011 56.120 56.100 0.051 0.000 0.884 76 R CB 1.068 31.389 30.300 0.035 0.000 1.182 76 R HN 0.726 nan 8.270 nan 0.000 0.442 77 A N 3.708 126.556 122.820 0.046 0.000 2.498 77 A HA 0.412 4.732 4.320 -0.000 0.000 0.239 77 A C -0.245 177.354 177.584 0.024 0.000 1.068 77 A CA 0.271 52.332 52.037 0.039 0.000 0.766 77 A CB 0.387 19.410 19.000 0.039 0.000 1.003 77 A HN 0.849 nan 8.150 nan 0.000 0.497 78 R N -0.547 119.963 120.500 0.017 0.000 2.766 78 R HA 0.585 4.925 4.340 -0.000 0.000 0.270 78 R C 0.804 177.108 176.300 0.006 0.000 1.035 78 R CA -0.227 55.879 56.100 0.010 0.000 0.911 78 R CB 1.141 31.445 30.300 0.007 0.000 1.243 78 R HN 0.982 nan 8.270 nan 0.000 0.460 79 R N -0.617 119.886 120.500 0.006 0.000 1.373 79 R HA -0.215 4.125 4.340 -0.000 0.000 0.053 79 R C -0.085 176.213 176.300 -0.002 0.000 0.951 79 R CA 1.890 57.992 56.100 0.004 0.000 1.972 79 R CB -1.818 28.483 30.300 0.002 0.000 0.285 79 R HN 0.418 nan 8.270 nan 0.000 0.723 80 V N -0.291 119.622 119.914 -0.002 0.000 2.872 80 V HA 0.124 4.244 4.120 -0.000 0.000 0.307 80 V C -1.524 174.563 176.094 -0.012 0.000 1.072 80 V CA -0.184 62.111 62.300 -0.008 0.000 1.148 80 V CB 0.743 32.567 31.823 0.001 0.000 0.954 80 V HN 0.265 nan 8.190 nan 0.000 0.490 81 P HA -0.173 nan 4.420 nan 0.000 0.218 81 P C 1.579 178.872 177.300 -0.012 0.000 1.146 81 P CA 1.620 64.704 63.100 -0.027 0.000 0.813 81 P CB -0.022 31.649 31.700 -0.049 0.000 0.778 82 Q N -0.714 119.083 119.800 -0.005 0.000 2.451 82 Q HA 0.090 4.430 4.340 -0.000 0.000 0.206 82 Q C 0.455 176.459 176.000 0.006 0.000 0.947 82 Q CA 0.377 56.181 55.803 0.002 0.000 0.937 82 Q CB -0.348 28.393 28.738 0.005 0.000 1.025 82 Q HN 0.045 nan 8.270 nan 0.000 0.511 83 A N 1.235 124.058 122.820 0.006 0.000 2.309 83 A HA 0.493 4.813 4.320 -0.000 0.000 0.298 83 A C -0.127 177.463 177.584 0.009 0.000 1.165 83 A CA -0.617 51.426 52.037 0.011 0.000 0.821 83 A CB 1.064 20.072 19.000 0.013 0.000 1.102 83 A HN 0.122 nan 8.150 nan 0.000 0.500 84 V N 4.304 124.225 119.914 0.011 0.000 2.599 84 V HA 0.112 4.232 4.120 -0.000 0.000 0.300 84 V C 0.610 176.710 176.094 0.011 0.000 1.034 84 V CA 0.587 62.894 62.300 0.011 0.000 1.115 84 V CB 0.295 32.125 31.823 0.012 0.000 0.934 84 V HN 1.059 nan 8.190 nan 0.000 0.485 85 K N 1.166 121.573 120.400 0.011 0.000 3.548 85 K HA -0.139 4.181 4.320 -0.000 0.000 0.296 85 K C 0.653 177.259 176.600 0.011 0.000 1.324 85 K CA 1.177 57.471 56.287 0.012 0.000 0.976 85 K CB -2.009 30.498 32.500 0.013 0.000 1.294 85 K HN 1.009 nan 8.250 nan 0.000 0.464 86 G N 1.504 110.308 108.800 0.008 0.000 2.599 86 G HA2 0.357 4.317 3.960 -0.000 0.000 0.264 86 G HA3 0.357 4.317 3.960 -0.000 0.000 0.264 86 G C 0.306 175.206 174.900 -0.000 0.000 1.200 86 G CA -0.145 44.958 45.100 0.004 0.000 0.896 86 G HN 0.349 nan 8.290 nan 0.000 0.536 87 R N -1.113 119.383 120.500 -0.007 0.000 2.827 87 R HA 0.328 4.668 4.340 -0.000 0.000 0.269 87 R C 0.068 176.351 176.300 -0.029 0.000 1.048 87 R CA -0.138 55.952 56.100 -0.017 0.000 1.173 87 R CB 0.314 30.596 30.300 -0.030 0.000 1.070 87 R HN 0.299 nan 8.270 nan 0.000 0.498 88 S N 0.507 116.188 115.700 -0.032 0.000 2.465 88 S HA 0.302 4.772 4.470 -0.000 0.000 0.279 88 S C 1.210 175.761 174.600 -0.082 0.000 1.201 88 S CA -0.054 58.125 58.200 -0.035 0.000 1.053 88 S CB 1.070 64.263 63.200 -0.012 0.000 0.953 88 S HN 0.702 nan 8.310 nan 0.000 0.488 89 A N 4.765 127.512 122.820 -0.121 0.000 1.873 89 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 89 A C 0.894 178.195 177.584 -0.471 0.000 1.193 89 A CA 1.389 53.253 52.037 -0.289 0.000 0.629 89 A CB -0.442 18.387 19.000 -0.284 0.000 0.826 89 A HN 0.920 nan 8.150 nan 0.000 0.447 90 H N -0.711 118.350 119.070 -0.015 0.000 2.429 90 H HA 0.320 4.875 4.556 -0.000 0.000 0.231 90 H C -2.570 172.745 175.328 -0.022 0.000 1.416 90 H CA -1.714 54.321 56.048 -0.022 0.000 1.443 90 H CB 0.144 29.895 29.762 -0.018 0.000 1.591 90 H HN 0.480 nan 8.280 nan 0.000 0.507 91 P HA 0.294 nan 4.420 nan 0.000 0.279 91 P C -2.722 174.570 177.300 -0.014 0.000 1.276 91 P CA -1.620 61.492 63.100 0.021 0.000 0.801 91 P CB 0.713 32.412 31.700 -0.002 0.000 1.127 92 P HA 0.222 nan 4.420 nan 0.000 0.269 92 P C -0.625 176.551 177.300 -0.207 0.000 1.209 92 P CA 0.316 63.303 63.100 -0.188 0.000 0.776 92 P CB 0.316 31.872 31.700 -0.240 0.000 0.876 93 K N 0.885 121.130 120.400 -0.258 0.000 2.427 93 K HA 0.286 4.606 4.320 -0.000 0.000 0.252 93 K C 0.916 177.397 176.600 -0.199 0.000 0.931 93 K CA -0.569 55.611 56.287 -0.178 0.000 0.793 93 K CB 1.466 33.900 32.500 -0.110 0.000 1.211 93 K HN 0.175 nan 8.250 nan 0.000 0.426 94 T N 1.690 116.162 114.554 -0.136 0.000 2.759 94 T HA -0.138 4.212 4.350 -0.000 0.000 0.269 94 T C 0.932 175.588 174.700 -0.073 0.000 1.042 94 T CA 1.785 63.828 62.100 -0.094 0.000 1.140 94 T CB -0.018 68.822 68.868 -0.047 0.000 0.864 94 T HN 0.549 nan 8.240 nan 0.000 0.455 95 E N 1.093 121.253 120.200 -0.067 0.000 2.333 95 E HA 0.020 4.370 4.350 -0.000 0.000 0.198 95 E C 0.992 177.562 176.600 -0.051 0.000 1.007 95 E CA 0.461 56.831 56.400 -0.049 0.000 0.845 95 E CB -0.087 29.587 29.700 -0.044 0.000 0.766 95 E HN 0.404 nan 8.360 nan 0.000 0.507 96 K N 2.008 122.364 120.400 -0.073 0.000 2.451 96 K HA -0.065 4.255 4.320 -0.000 0.000 0.280 96 K C -0.445 176.128 176.600 -0.045 0.000 1.020 96 K CA -0.124 56.123 56.287 -0.066 0.000 1.008 96 K CB 0.419 32.862 32.500 -0.095 0.000 0.917 96 K HN -0.133 nan 8.250 nan 0.000 0.478 97 D N 4.198 124.580 120.400 -0.030 0.000 2.352 97 D HA 0.051 4.691 4.640 -0.000 0.000 0.245 97 D C 0.056 176.351 176.300 -0.009 0.000 1.224 97 D CA 0.088 54.078 54.000 -0.016 0.000 0.879 97 D CB 0.560 41.352 40.800 -0.012 0.000 1.057 97 D HN 0.492 nan 8.370 nan 0.000 0.491 98 R N 1.642 122.143 120.500 0.001 0.000 2.388 98 R HA 0.107 4.447 4.340 -0.000 0.000 0.247 98 R C 0.685 176.996 176.300 0.019 0.000 0.931 98 R CA -0.291 55.819 56.100 0.016 0.000 1.082 98 R CB 0.305 30.627 30.300 0.038 0.000 1.135 98 R HN 0.346 nan 8.270 nan 0.000 0.525 99 S N 0.118 115.825 115.700 0.011 0.000 2.654 99 S HA 0.518 4.987 4.470 -0.000 0.000 0.283 99 S C -0.125 174.480 174.600 0.008 0.000 1.180 99 S CA -0.766 57.441 58.200 0.011 0.000 1.021 99 S CB 1.314 64.520 63.200 0.009 0.000 1.018 99 S HN 0.083 nan 8.310 nan 0.000 0.532 100 L N 2.016 123.243 121.223 0.008 0.000 2.349 100 L HA 0.512 4.852 4.340 -0.000 0.000 0.278 100 L C -0.764 176.109 176.870 0.004 0.000 0.996 100 L CA -0.874 53.969 54.840 0.005 0.000 0.825 100 L CB 1.758 43.821 42.059 0.006 0.000 1.243 100 L HN 0.654 nan 8.230 nan 0.000 0.412 101 D N 2.351 122.753 120.400 0.002 0.000 2.383 101 D HA 0.663 5.303 4.640 -0.000 0.000 0.248 101 D C -0.858 175.443 176.300 0.001 0.000 1.170 101 D CA 0.103 54.104 54.000 0.002 0.000 0.977 101 D CB 1.418 42.218 40.800 0.001 0.000 1.120 101 D HN 0.124 nan 8.370 nan 0.000 0.481 102 L N 1.358 122.582 121.223 0.001 0.000 2.705 102 L HA 0.282 4.622 4.340 -0.000 0.000 0.260 102 L C -1.649 175.220 176.870 -0.000 0.000 0.921 102 L CA -0.651 54.190 54.840 0.000 0.000 0.948 102 L CB 1.489 43.549 42.059 0.001 0.000 1.427 102 L HN 0.192 nan 8.230 nan 0.000 0.432 103 N N 3.116 121.815 118.700 -0.001 0.000 2.412 103 N HA 0.057 4.797 4.740 -0.000 0.000 0.254 103 N C 0.575 176.084 175.510 -0.002 0.000 1.232 103 N CA 0.012 53.061 53.050 -0.002 0.000 0.880 103 N CB 0.666 39.152 38.487 -0.002 0.000 1.076 103 N HN 0.587 nan 8.380 nan 0.000 0.458 104 D N 2.033 122.432 120.400 -0.002 0.000 2.123 104 D HA -0.165 4.475 4.640 -0.000 0.000 0.196 104 D C 1.239 177.537 176.300 -0.004 0.000 0.992 104 D CA 1.425 55.423 54.000 -0.002 0.000 0.833 104 D CB 0.224 41.023 40.800 -0.002 0.000 0.954 104 D HN 0.516 nan 8.370 nan 0.000 0.455 105 K N 0.584 120.981 120.400 -0.004 0.000 2.026 105 K HA -0.147 4.173 4.320 -0.000 0.000 0.208 105 K C 2.153 178.749 176.600 -0.007 0.000 1.048 105 K CA 0.896 57.179 56.287 -0.006 0.000 0.929 105 K CB -0.094 32.402 32.500 -0.005 0.000 0.713 105 K HN 0.126 nan 8.250 nan 0.000 0.439 106 E N 0.704 120.901 120.200 -0.006 0.000 2.110 106 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 106 E C 2.177 178.773 176.600 -0.007 0.000 0.988 106 E CA 0.987 57.384 56.400 -0.006 0.000 0.804 106 E CB 0.149 29.847 29.700 -0.004 0.000 0.745 106 E HN 0.143 nan 8.360 nan 0.000 0.458 107 R N 0.177 120.673 120.500 -0.006 0.000 2.062 107 R HA -0.130 4.210 4.340 -0.000 0.000 0.229 107 R C 2.293 178.587 176.300 -0.010 0.000 1.128 107 R CA 1.567 57.663 56.100 -0.006 0.000 0.960 107 R CB -0.007 30.291 30.300 -0.004 0.000 0.855 107 R HN 0.210 nan 8.270 nan 0.000 0.432 108 Q N 0.267 120.061 119.800 -0.010 0.000 2.170 108 Q HA -0.181 4.159 4.340 -0.000 0.000 0.203 108 Q C 2.058 178.045 176.000 -0.022 0.000 0.976 108 Q CA 1.299 57.093 55.803 -0.015 0.000 0.858 108 Q CB -0.100 28.631 28.738 -0.013 0.000 0.907 108 Q HN 0.226 nan 8.270 nan 0.000 0.433 109 L N 0.424 121.636 121.223 -0.019 0.000 2.056 109 L HA -0.071 4.269 4.340 -0.000 0.000 0.207 109 L C 2.091 178.945 176.870 -0.025 0.000 1.078 109 L CA 2.046 56.873 54.840 -0.023 0.000 0.749 109 L CB -0.817 41.232 42.059 -0.016 0.000 0.901 109 L HN 0.101 nan 8.230 nan 0.000 0.433 110 A N -1.095 121.714 122.820 -0.019 0.000 1.933 110 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 110 A C 2.256 179.826 177.584 -0.024 0.000 1.175 110 A CA 1.830 53.857 52.037 -0.017 0.000 0.628 110 A CB -1.035 17.959 19.000 -0.010 0.000 0.814 110 A HN 0.317 nan 8.150 nan 0.000 0.444 111 V N 0.021 119.919 119.914 -0.026 0.000 2.295 111 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 111 V C 2.642 178.699 176.094 -0.060 0.000 1.049 111 V CA 2.353 64.634 62.300 -0.032 0.000 1.024 111 V CB -0.820 30.987 31.823 -0.026 0.000 0.648 111 V HN 0.553 nan 8.190 nan 0.000 0.447 112 R N -0.165 120.292 120.500 -0.072 0.000 2.081 112 R HA -0.153 4.187 4.340 -0.000 0.000 0.235 112 R C 2.662 178.891 176.300 -0.117 0.000 1.131 112 R CA 1.657 57.688 56.100 -0.115 0.000 0.960 112 R CB -0.608 29.638 30.300 -0.090 0.000 0.856 112 R HN 0.457 nan 8.270 nan 0.000 0.436 113 S N 0.239 115.898 115.700 -0.069 0.000 2.368 113 S HA -0.091 4.379 4.470 -0.000 0.000 0.224 113 S C 2.015 176.591 174.600 -0.040 0.000 1.029 113 S CA 1.125 59.296 58.200 -0.048 0.000 0.988 113 S CB -0.103 63.082 63.200 -0.026 0.000 0.838 113 S HN 0.451 nan 8.310 nan 0.000 0.462 114 A N 1.028 123.827 122.820 -0.035 0.000 1.969 114 A HA 0.069 4.389 4.320 -0.000 0.000 0.218 114 A C 2.041 179.615 177.584 -0.016 0.000 1.169 114 A CA 1.120 53.149 52.037 -0.013 0.000 0.635 114 A CB -0.661 18.336 19.000 -0.006 0.000 0.810 114 A HN 0.506 nan 8.150 nan 0.000 0.445 115 L N -0.256 120.918 121.223 -0.081 0.000 2.017 115 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 115 L C 2.818 179.575 176.870 -0.187 0.000 1.073 115 L CA 2.025 56.765 54.840 -0.166 0.000 0.745 115 L CB -1.064 40.763 42.059 -0.387 0.000 0.894 115 L HN 0.377 nan 8.230 nan 0.000 0.432 116 A N -1.035 121.678 122.820 -0.179 0.000 1.969 116 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 116 A C 2.383 180.019 177.584 0.087 0.000 1.169 116 A CA 1.490 53.514 52.037 -0.023 0.000 0.635 116 A CB -0.866 18.111 19.000 -0.038 0.000 0.810 116 A HN 0.457 nan 8.150 nan 0.000 0.445 117 A N -1.173 121.680 122.820 0.054 0.000 2.070 117 A HA -0.045 4.275 4.320 -0.000 0.000 0.220 117 A C 2.140 179.780 177.584 0.094 0.000 1.159 117 A CA 1.995 54.072 52.037 0.066 0.000 0.656 117 A CB -1.012 18.017 19.000 0.047 0.000 0.800 117 A HN 0.393 nan 8.150 nan 0.000 0.453 118 T N -0.156 114.480 114.554 0.138 0.000 2.962 118 T HA 0.097 4.447 4.350 -0.000 0.000 0.270 118 T C 1.732 176.517 174.700 0.142 0.000 1.088 118 T CA 1.140 63.335 62.100 0.159 0.000 1.127 118 T CB -0.177 68.872 68.868 0.302 0.000 0.883 118 T HN 0.543 nan 8.240 nan 0.000 0.493 119 A N 0.698 123.630 122.820 0.187 0.000 2.307 119 A HA 0.149 4.469 4.320 -0.000 0.000 0.218 119 A C 0.691 178.309 177.584 0.057 0.000 1.228 119 A CA -0.063 52.029 52.037 0.090 0.000 0.857 119 A CB 0.118 19.196 19.000 0.130 0.000 0.897 119 A HN 0.242 nan 8.150 nan 0.000 0.495 120 D N 0.176 120.618 120.400 0.069 0.000 2.460 120 D HA 0.542 5.182 4.640 -0.000 0.000 0.232 120 D C 1.156 177.508 176.300 0.085 0.000 1.079 120 D CA 0.392 54.432 54.000 0.067 0.000 0.864 120 D CB 1.388 42.228 40.800 0.067 0.000 1.048 120 D HN 0.081 nan 8.370 nan 0.000 0.523 121 A N 4.057 126.938 122.820 0.101 0.000 1.948 121 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 121 A C 1.678 179.387 177.584 0.209 0.000 1.177 121 A CA 1.431 53.581 52.037 0.189 0.000 0.636 121 A CB -0.064 19.051 19.000 0.191 0.000 0.815 121 A HN 0.550 nan 8.150 nan 0.000 0.449 122 D N -0.158 120.317 120.400 0.124 0.000 2.097 122 D HA -0.092 4.548 4.640 -0.000 0.000 0.197 122 D C 2.019 178.383 176.300 0.106 0.000 0.984 122 D CA 0.972 55.030 54.000 0.097 0.000 0.826 122 D CB -0.328 40.508 40.800 0.060 0.000 0.973 122 D HN 0.448 nan 8.370 nan 0.000 0.460 123 L N 0.674 121.956 121.223 0.099 0.000 2.017 123 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 123 L C 2.581 179.530 176.870 0.132 0.000 1.073 123 L CA 0.727 55.623 54.840 0.094 0.000 0.745 123 L CB -0.303 41.802 42.059 0.077 0.000 0.894 123 L HN -0.063 nan 8.230 nan 0.000 0.432 124 V N -0.075 119.935 119.914 0.161 0.000 2.469 124 V HA -0.298 3.822 4.120 -0.000 0.000 0.251 124 V C 2.621 178.932 176.094 0.362 0.000 1.064 124 V CA 1.779 64.209 62.300 0.215 0.000 1.066 124 V CB -0.861 31.001 31.823 0.065 0.000 0.667 124 V HN 0.502 nan 8.190 nan 0.000 0.461 125 A N -0.474 122.550 122.820 0.339 0.000 1.930 125 A HA -0.156 4.164 4.320 -0.000 0.000 0.215 125 A C 1.977 179.641 177.584 0.133 0.000 1.176 125 A CA 1.501 53.691 52.037 0.255 0.000 0.632 125 A CB -0.419 18.640 19.000 0.100 0.000 0.819 125 A HN 0.503 nan 8.150 nan 0.000 0.445 126 D N -0.590 119.873 120.400 0.105 0.000 2.178 126 D HA -0.100 4.540 4.640 -0.000 0.000 0.202 126 D C 1.995 178.321 176.300 0.045 0.000 0.974 126 D CA 0.773 54.808 54.000 0.058 0.000 0.841 126 D CB -0.285 40.545 40.800 0.049 0.000 0.953 126 D HN 0.448 nan 8.370 nan 0.000 0.478 127 R N -0.338 120.204 120.500 0.070 0.000 2.152 127 R HA -0.083 4.257 4.340 -0.000 0.000 0.232 127 R C 1.244 177.496 176.300 -0.080 0.000 1.117 127 R CA 1.469 57.580 56.100 0.018 0.000 0.981 127 R CB 0.164 30.511 30.300 0.079 0.000 0.870 127 R HN 0.309 nan 8.270 nan 0.000 0.451 128 G N -1.421 107.350 108.800 -0.048 0.000 2.421 128 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.188 128 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.188 128 G C -0.520 174.345 174.900 -0.059 0.000 1.001 128 G CA -0.138 44.908 45.100 -0.090 0.000 0.693 128 G HN 0.473 nan 8.290 nan 0.000 0.479 129 H N 1.898 121.040 119.070 0.121 0.000 2.972 129 H HA 0.416 4.972 4.556 -0.000 0.000 0.343 129 H C 0.001 175.504 175.328 0.292 0.000 1.054 129 H CA 0.636 56.790 56.048 0.177 0.000 1.412 129 H CB 0.661 30.504 29.762 0.136 0.000 1.385 129 H HN 0.109 nan 8.280 nan 0.000 0.600 130 E N 3.916 124.331 120.200 0.359 0.000 2.156 130 E HA 0.320 4.670 4.350 -0.000 0.000 0.279 130 E C -0.715 176.110 176.600 0.376 0.000 0.965 130 E CA -0.466 56.071 56.400 0.228 0.000 0.789 130 E CB 1.228 30.988 29.700 0.100 0.000 1.098 130 E HN 0.543 nan 8.360 nan 0.000 0.397 131 F N -1.041 118.919 119.950 0.017 0.000 2.769 131 F HA 0.351 4.878 4.527 -0.000 0.000 0.313 131 F C -1.223 174.577 175.800 0.000 0.000 1.146 131 F CA -1.041 56.959 58.000 0.001 0.000 0.934 131 F CB 1.315 40.303 39.000 -0.019 0.000 1.283 131 F HN 0.011 nan 8.300 nan 0.000 0.443 132 D N 2.754 123.186 120.400 0.054 0.000 2.460 132 D HA 0.323 4.963 4.640 -0.000 0.000 0.268 132 D C -0.896 175.449 176.300 0.075 0.000 1.153 132 D CA -0.102 53.881 54.000 -0.029 0.000 0.929 132 D CB 1.469 42.264 40.800 -0.009 0.000 1.015 132 D HN 0.649 nan 8.370 nan 0.000 0.502 133 R N 0.842 121.430 120.500 0.147 0.000 2.710 133 R HA 0.189 4.529 4.340 -0.000 0.000 0.270 133 R C -0.660 175.757 176.300 0.195 0.000 1.021 133 R CA -0.451 55.767 56.100 0.198 0.000 0.889 133 R CB 1.927 32.387 30.300 0.265 0.000 1.243 133 R HN -0.087 nan 8.270 nan 0.000 0.464 134 D N 0.800 121.278 120.400 0.130 0.000 2.463 134 D HA 0.040 4.680 4.640 -0.000 0.000 0.237 134 D C -0.497 175.864 176.300 0.101 0.000 1.013 134 D CA 0.622 54.685 54.000 0.106 0.000 0.910 134 D CB 0.631 41.469 40.800 0.063 0.000 1.080 134 D HN 0.458 nan 8.370 nan 0.000 0.498 135 E N 0.854 121.104 120.200 0.084 0.000 2.301 135 E HA 0.470 4.820 4.350 -0.000 0.000 0.275 135 E C -0.728 175.882 176.600 0.017 0.000 1.030 135 E CA -0.268 56.161 56.400 0.050 0.000 0.852 135 E CB 2.736 32.477 29.700 0.069 0.000 1.060 135 E HN -0.240 nan 8.360 nan 0.000 0.401 136 V N 3.895 123.794 119.914 -0.025 0.000 3.023 136 V HA 0.295 4.415 4.120 -0.000 0.000 0.294 136 V C -2.418 173.616 176.094 -0.099 0.000 1.324 136 V CA -1.695 60.556 62.300 -0.081 0.000 0.979 136 V CB 2.520 34.281 31.823 -0.104 0.000 1.093 136 V HN 0.622 nan 8.190 nan 0.000 0.434 137 P HA 0.218 nan 4.420 nan 0.000 0.273 137 P C -0.638 176.615 177.300 -0.079 0.000 1.250 137 P CA -0.022 63.037 63.100 -0.069 0.000 0.793 137 P CB 0.893 32.659 31.700 0.110 0.000 1.011 138 V N 1.507 121.367 119.914 -0.090 0.000 2.408 138 V HA 0.091 4.211 4.120 -0.000 0.000 0.267 138 V C 0.639 176.722 176.094 -0.020 0.000 1.047 138 V CA -0.291 61.952 62.300 -0.096 0.000 0.937 138 V CB 0.851 32.551 31.823 -0.204 0.000 0.999 138 V HN 0.220 nan 8.190 nan 0.000 0.472 139 V N 6.401 126.344 119.914 0.048 0.000 2.427 139 V HA 0.569 4.689 4.120 -0.000 0.000 0.286 139 V C 0.057 176.220 176.094 0.114 0.000 1.034 139 V CA -0.283 62.054 62.300 0.063 0.000 0.893 139 V CB 1.780 33.607 31.823 0.008 0.000 0.982 139 V HN 0.631 nan 8.190 nan 0.000 0.452 140 V N 2.806 122.756 119.914 0.059 0.000 3.040 140 V HA 0.536 4.656 4.120 -0.000 0.000 0.312 140 V C 0.146 176.292 176.094 0.086 0.000 1.115 140 V CA -0.780 61.565 62.300 0.075 0.000 0.998 140 V CB 2.606 34.408 31.823 -0.034 0.000 1.042 140 V HN 0.965 nan 8.190 nan 0.000 0.433 141 S N 0.228 115.994 115.700 0.111 0.000 2.579 141 S HA 0.075 4.545 4.470 -0.000 0.000 0.275 141 S C 0.569 175.254 174.600 0.142 0.000 1.345 141 S CA -0.260 58.003 58.200 0.105 0.000 1.031 141 S CB 0.504 63.760 63.200 0.094 0.000 0.892 141 S HN 0.716 nan 8.310 nan 0.000 0.529 142 D N 0.931 121.401 120.400 0.117 0.000 2.354 142 D HA -0.084 4.556 4.640 -0.000 0.000 0.216 142 D C 0.818 177.201 176.300 0.138 0.000 0.970 142 D CA 0.885 54.962 54.000 0.129 0.000 0.905 142 D CB -0.328 40.525 40.800 0.089 0.000 0.903 142 D HN 0.602 nan 8.370 nan 0.000 0.508 143 D N -0.435 120.041 120.400 0.128 0.000 2.350 143 D HA -0.127 4.513 4.640 -0.000 0.000 0.216 143 D C 1.611 177.983 176.300 0.119 0.000 0.968 143 D CA 0.065 54.125 54.000 0.100 0.000 0.894 143 D CB -0.323 40.525 40.800 0.080 0.000 0.909 143 D HN 0.261 nan 8.370 nan 0.000 0.520 144 F N 1.864 121.837 119.950 0.039 0.000 2.216 144 F HA -0.123 4.404 4.527 -0.000 0.000 0.300 144 F C 1.956 177.766 175.800 0.017 0.000 1.085 144 F CA 1.197 59.219 58.000 0.037 0.000 1.326 144 F CB 0.124 39.163 39.000 0.066 0.000 1.027 144 F HN -0.116 nan 8.300 nan 0.000 0.497 145 E N -0.280 119.962 120.200 0.070 0.000 2.338 145 E HA -0.184 4.166 4.350 -0.000 0.000 0.197 145 E C 1.083 177.621 176.600 -0.104 0.000 1.007 145 E CA 0.992 57.377 56.400 -0.026 0.000 0.849 145 E CB -0.175 29.563 29.700 0.063 0.000 0.774 145 E HN 0.521 nan 8.360 nan 0.000 0.506 146 D N 0.129 120.475 120.400 -0.090 0.000 2.339 146 D HA 0.049 4.689 4.640 -0.000 0.000 0.217 146 D C 0.607 176.828 176.300 -0.131 0.000 1.050 146 D CA 0.148 54.097 54.000 -0.085 0.000 0.856 146 D CB 0.335 41.112 40.800 -0.039 0.000 0.922 146 D HN 0.128 nan 8.370 nan 0.000 0.518 147 L N 0.695 121.782 121.223 -0.227 0.000 2.461 147 L HA 0.016 4.356 4.340 -0.000 0.000 0.272 147 L C 1.457 178.195 176.870 -0.220 0.000 1.197 147 L CA -0.207 54.485 54.840 -0.248 0.000 0.836 147 L CB 1.466 43.281 42.059 -0.408 0.000 1.105 147 L HN -0.186 nan 8.230 nan 0.000 0.477 148 V N 0.181 120.000 119.914 -0.159 0.000 3.058 148 V HA 0.091 4.211 4.120 -0.000 0.000 0.233 148 V C 0.537 176.559 176.094 -0.119 0.000 1.255 148 V CA 0.327 62.550 62.300 -0.128 0.000 1.267 148 V CB 0.336 32.107 31.823 -0.087 0.000 1.049 148 V HN 0.595 nan 8.190 nan 0.000 0.486 149 K N 1.199 121.537 120.400 -0.103 0.000 2.249 149 K HA 0.319 4.639 4.320 -0.000 0.000 0.280 149 K C 1.079 177.623 176.600 -0.094 0.000 1.033 149 K CA 0.042 56.279 56.287 -0.083 0.000 0.946 149 K CB 1.266 33.731 32.500 -0.059 0.000 1.005 149 K HN 0.162 nan 8.250 nan 0.000 0.469 150 T N 1.911 116.418 114.554 -0.079 0.000 2.746 150 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 150 T C 1.632 176.307 174.700 -0.041 0.000 1.039 150 T CA 1.230 63.287 62.100 -0.072 0.000 1.142 150 T CB 0.100 68.937 68.868 -0.052 0.000 0.866 150 T HN 0.449 nan 8.240 nan 0.000 0.444 151 Q N 0.911 120.693 119.800 -0.031 0.000 2.181 151 Q HA -0.141 4.199 4.340 -0.000 0.000 0.205 151 Q C 2.206 178.195 176.000 -0.018 0.000 0.980 151 Q CA 1.198 56.989 55.803 -0.019 0.000 0.862 151 Q CB -0.247 28.479 28.738 -0.021 0.000 0.905 151 Q HN 0.660 nan 8.270 nan 0.000 0.429 152 E N 0.010 120.193 120.200 -0.029 0.000 2.106 152 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 152 E C 2.063 178.668 176.600 0.009 0.000 0.984 152 E CA 0.895 57.283 56.400 -0.020 0.000 0.806 152 E CB 0.189 29.865 29.700 -0.041 0.000 0.750 152 E HN 0.099 nan 8.360 nan 0.000 0.458 153 V N 0.551 120.465 119.914 -0.001 0.000 2.515 153 V HA -0.191 3.929 4.120 -0.000 0.000 0.250 153 V C 2.208 178.377 176.094 0.125 0.000 1.058 153 V CA 0.953 63.301 62.300 0.080 0.000 1.064 153 V CB -0.181 31.640 31.823 -0.002 0.000 0.675 153 V HN 0.130 nan 8.190 nan 0.000 0.461 154 V N -0.229 119.728 119.914 0.071 0.000 2.261 154 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 154 V C 2.597 178.688 176.094 -0.006 0.000 1.047 154 V CA 2.401 64.737 62.300 0.060 0.000 1.015 154 V CB -0.767 31.054 31.823 -0.003 0.000 0.642 154 V HN 0.545 nan 8.190 nan 0.000 0.446 155 S N 0.045 115.736 115.700 -0.015 0.000 2.365 155 S HA -0.241 4.229 4.470 -0.000 0.000 0.225 155 S C 1.904 176.515 174.600 0.018 0.000 1.039 155 S CA 2.103 60.291 58.200 -0.019 0.000 1.033 155 S CB -0.527 62.669 63.200 -0.007 0.000 0.887 155 S HN 0.444 nan 8.310 nan 0.000 0.447 156 L N 1.734 122.995 121.223 0.065 0.000 2.042 156 L HA -0.021 4.319 4.340 -0.000 0.000 0.210 156 L C 1.927 178.844 176.870 0.078 0.000 1.076 156 L CA 1.638 56.533 54.840 0.092 0.000 0.749 156 L CB -0.655 41.504 42.059 0.167 0.000 0.893 156 L HN 0.305 nan 8.230 nan 0.000 0.432 157 L N -0.877 120.416 121.223 0.118 0.000 2.093 157 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 157 L C 2.473 179.405 176.870 0.103 0.000 1.085 157 L CA 1.322 56.242 54.840 0.134 0.000 0.755 157 L CB -0.580 41.633 42.059 0.256 0.000 0.904 157 L HN 0.353 nan 8.230 nan 0.000 0.435 158 E N 0.238 120.466 120.200 0.047 0.000 2.106 158 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 158 E C 2.272 178.880 176.600 0.014 0.000 0.984 158 E CA 1.005 57.411 56.400 0.009 0.000 0.806 158 E CB -0.120 29.517 29.700 -0.105 0.000 0.750 158 E HN 0.478 nan 8.360 nan 0.000 0.458 159 A N 0.807 123.632 122.820 0.008 0.000 2.067 159 A HA -0.056 4.264 4.320 -0.000 0.000 0.219 159 A C 1.900 179.472 177.584 -0.020 0.000 1.158 159 A CA 0.746 52.786 52.037 0.006 0.000 0.661 159 A CB -0.199 18.813 19.000 0.021 0.000 0.801 159 A HN 0.135 nan 8.150 nan 0.000 0.452 160 L N -0.536 120.660 121.223 -0.044 0.000 2.628 160 L HA 0.090 4.430 4.340 -0.000 0.000 0.229 160 L C -0.341 176.492 176.870 -0.062 0.000 1.137 160 L CA -0.086 54.676 54.840 -0.131 0.000 0.909 160 L CB -0.219 41.721 42.059 -0.198 0.000 1.137 160 L HN 0.293 nan 8.230 nan 0.000 0.470 161 D N -0.163 120.242 120.400 0.007 0.000 2.751 161 D HA -0.185 4.455 4.640 -0.000 0.000 0.233 161 D C 0.793 177.148 176.300 0.093 0.000 1.149 161 D CA 0.719 54.749 54.000 0.051 0.000 0.682 161 D CB -1.109 39.715 40.800 0.040 0.000 1.068 161 D HN 0.203 nan 8.370 nan 0.000 0.429 162 V N -0.687 119.281 119.914 0.089 0.000 3.398 162 V HA -0.011 4.109 4.120 -0.000 0.000 0.298 162 V C 1.654 177.813 176.094 0.108 0.000 1.496 162 V CA 0.473 62.827 62.300 0.089 0.000 1.044 162 V CB 0.387 32.191 31.823 -0.031 0.000 0.880 162 V HN 0.321 nan 8.190 nan 0.000 0.443 163 H N 0.973 120.075 119.070 0.053 0.000 2.491 163 H HA 0.066 4.622 4.556 -0.000 0.000 0.290 163 H C 2.027 177.397 175.328 0.069 0.000 1.050 163 H CA 1.631 57.717 56.048 0.063 0.000 1.309 163 H CB 0.256 30.051 29.762 0.055 0.000 1.392 163 H HN 0.442 nan 8.280 nan 0.000 0.554 164 A N 0.101 122.953 122.820 0.053 0.000 2.076 164 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 164 A C 2.068 179.639 177.584 -0.021 0.000 1.160 164 A CA 1.825 53.871 52.037 0.016 0.000 0.653 164 A CB -0.461 18.579 19.000 0.068 0.000 0.801 164 A HN 0.581 nan 8.150 nan 0.000 0.455 165 D N -0.178 120.226 120.400 0.006 0.000 2.144 165 D HA -0.066 4.574 4.640 -0.000 0.000 0.200 165 D C 1.663 177.947 176.300 -0.026 0.000 0.978 165 D CA 1.004 55.030 54.000 0.043 0.000 0.833 165 D CB -0.177 40.673 40.800 0.084 0.000 0.961 165 D HN 0.501 nan 8.370 nan 0.000 0.470 166 I N 0.296 120.781 120.570 -0.141 0.000 2.546 166 I HA -0.164 4.006 4.170 -0.000 0.000 0.255 166 I C 1.462 177.482 176.117 -0.162 0.000 1.163 166 I CA 0.684 61.889 61.300 -0.159 0.000 1.457 166 I CB -0.091 37.761 38.000 -0.246 0.000 1.092 166 I HN -0.061 nan 8.210 nan 0.000 0.434 167 D N 0.618 120.895 120.400 -0.206 0.000 2.178 167 D HA -0.162 4.478 4.640 -0.000 0.000 0.202 167 D C 2.186 178.465 176.300 -0.035 0.000 0.974 167 D CA 0.867 54.811 54.000 -0.093 0.000 0.841 167 D CB -0.164 40.606 40.800 -0.051 0.000 0.953 167 D HN 0.233 nan 8.370 nan 0.000 0.478 168 R N 0.609 121.093 120.500 -0.027 0.000 2.066 168 R HA -0.018 4.322 4.340 -0.000 0.000 0.232 168 R C 1.846 178.144 176.300 -0.004 0.000 1.131 168 R CA 1.387 57.484 56.100 -0.005 0.000 0.955 168 R CB -0.118 30.187 30.300 0.009 0.000 0.851 168 R HN 0.060 nan 8.270 nan 0.000 0.432 169 A N 0.328 123.146 122.820 -0.003 0.000 2.235 169 A HA -0.072 4.248 4.320 -0.000 0.000 0.208 169 A C 0.734 178.319 177.584 0.001 0.000 1.172 169 A CA 0.752 52.792 52.037 0.005 0.000 0.786 169 A CB -0.113 18.898 19.000 0.018 0.000 0.804 169 A HN 0.340 nan 8.150 nan 0.000 0.479 170 D N 1.019 121.416 120.400 -0.006 0.000 3.085 170 D HA 0.204 4.844 4.640 -0.000 0.000 0.243 170 D C -0.538 175.763 176.300 0.001 0.000 1.232 170 D CA 0.233 54.231 54.000 -0.003 0.000 0.913 170 D CB -0.536 40.262 40.800 -0.003 0.000 1.108 170 D HN 0.491 nan 8.370 nan 0.000 0.468 171 E N -0.013 120.190 120.200 0.005 0.000 2.367 171 E HA 0.134 4.484 4.350 -0.000 0.000 0.292 171 E C -0.607 176.009 176.600 0.026 0.000 0.900 171 E CA -0.574 55.834 56.400 0.014 0.000 0.807 171 E CB 1.212 30.921 29.700 0.016 0.000 1.337 171 E HN 0.203 nan 8.360 nan 0.000 0.394 172 T N 0.144 114.720 114.554 0.037 0.000 2.899 172 T HA 0.407 4.757 4.350 -0.000 0.000 0.284 172 T C 0.005 174.781 174.700 0.126 0.000 1.004 172 T CA -0.778 61.372 62.100 0.083 0.000 1.043 172 T CB 1.745 70.659 68.868 0.077 0.000 1.013 172 T HN 0.279 nan 8.240 nan 0.000 0.518 173 K N 1.879 122.367 120.400 0.147 0.000 2.376 173 K HA 0.439 4.759 4.320 -0.000 0.000 0.257 173 K C -0.975 175.678 176.600 0.090 0.000 0.939 173 K CA -0.857 55.488 56.287 0.097 0.000 0.809 173 K CB 1.135 33.665 32.500 0.051 0.000 1.121 173 K HN 0.699 nan 8.250 nan 0.000 0.425 174 I N 5.581 126.163 120.570 0.020 0.000 2.269 174 I HA 0.087 4.257 4.170 -0.000 0.000 0.293 174 I C 0.132 176.191 176.117 -0.098 0.000 1.106 174 I CA -0.417 60.803 61.300 -0.135 0.000 1.248 174 I CB 0.544 38.450 38.000 -0.157 0.000 1.444 174 I HN 0.488 nan 8.210 nan 0.000 0.497 175 K N 4.410 124.751 120.400 -0.098 0.000 2.518 175 K HA 0.194 4.514 4.320 -0.000 0.000 0.276 175 K C 0.358 176.919 176.600 -0.065 0.000 0.974 175 K CA -0.224 56.025 56.287 -0.064 0.000 0.986 175 K CB 0.446 32.913 32.500 -0.055 0.000 0.901 175 K HN 0.653 nan 8.250 nan 0.000 0.497 176 A N 1.779 124.573 122.820 -0.043 0.000 2.354 176 A HA 0.630 4.950 4.320 -0.000 0.000 0.269 176 A C 0.525 178.086 177.584 -0.038 0.000 1.109 176 A CA 0.451 52.465 52.037 -0.038 0.000 0.800 176 A CB 0.276 19.260 19.000 -0.026 0.000 1.045 176 A HN 0.836 nan 8.150 nan 0.000 0.489 177 G N 0.443 109.220 108.800 -0.038 0.000 2.541 177 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.686 177 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.686 177 G C 0.044 174.920 174.900 -0.041 0.000 1.286 177 G CA -0.037 45.042 45.100 -0.035 0.000 0.894 177 G HN 0.751 nan 8.290 nan 0.000 0.575 178 Q N -0.046 119.732 119.800 -0.036 0.000 2.482 178 Q HA 0.094 4.434 4.340 -0.000 0.000 0.209 178 Q C 2.481 178.456 176.000 -0.042 0.000 0.961 178 Q CA 0.860 56.641 55.803 -0.038 0.000 0.945 178 Q CB -0.020 28.699 28.738 -0.031 0.000 1.012 178 Q HN 0.927 nan 8.270 nan 0.000 0.515 179 G N 0.530 109.303 108.800 -0.045 0.000 2.462 179 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.220 179 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.220 179 G C 1.393 176.263 174.900 -0.049 0.000 1.121 179 G CA 1.006 46.079 45.100 -0.045 0.000 0.758 179 G HN 0.371 nan 8.290 nan 0.000 0.559 180 S N 0.857 116.519 115.700 -0.063 0.000 2.387 180 S HA -0.039 4.431 4.470 -0.000 0.000 0.230 180 S C 2.591 177.159 174.600 -0.053 0.000 1.035 180 S CA 1.719 59.873 58.200 -0.078 0.000 1.014 180 S CB -0.389 62.754 63.200 -0.094 0.000 0.836 180 S HN 0.572 nan 8.310 nan 0.000 0.466 181 A N 0.764 123.558 122.820 -0.043 0.000 2.168 181 A HA 0.153 4.472 4.320 -0.000 0.000 0.215 181 A C 1.972 179.540 177.584 -0.026 0.000 1.152 181 A CA 0.541 52.559 52.037 -0.031 0.000 0.716 181 A CB -0.223 18.761 19.000 -0.028 0.000 0.794 181 A HN 0.626 nan 8.150 nan 0.000 0.465 182 R N -1.430 119.052 120.500 -0.029 0.000 2.507 182 R HA 0.305 4.645 4.340 -0.000 0.000 0.298 182 R C 0.912 177.202 176.300 -0.017 0.000 0.999 182 R CA 0.440 56.524 56.100 -0.026 0.000 1.082 182 R CB 0.266 30.544 30.300 -0.037 0.000 1.246 182 R HN 0.553 nan 8.270 nan 0.000 0.553 183 G N 1.986 110.779 108.800 -0.012 0.000 2.141 183 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.231 183 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.231 183 G C 0.273 175.180 174.900 0.011 0.000 0.984 183 G CA -0.354 44.749 45.100 0.005 0.000 0.660 183 G HN 0.325 nan 8.290 nan 0.000 0.525 184 R N -0.001 120.492 120.500 -0.010 0.000 3.135 184 R HA 0.344 4.684 4.340 -0.000 0.000 0.343 184 R C 1.524 177.797 176.300 -0.045 0.000 1.227 184 R CA 0.001 56.096 56.100 -0.007 0.000 1.227 184 R CB 0.495 30.785 30.300 -0.015 0.000 1.436 184 R HN 0.326 nan 8.270 nan 0.000 0.595 185 K N 0.378 120.728 120.400 -0.084 0.000 2.031 185 K HA -0.034 4.286 4.320 -0.000 0.000 0.205 185 K C -0.156 176.239 176.600 -0.343 0.000 1.049 185 K CA 1.300 57.422 56.287 -0.275 0.000 0.939 185 K CB 0.219 32.447 32.500 -0.452 0.000 0.717 185 K HN 0.119 nan 8.250 nan 0.000 0.438 186 Y N -0.082 120.216 120.300 -0.004 0.000 2.488 186 Y HA 0.355 4.905 4.550 -0.000 0.000 0.325 186 Y C -0.083 175.815 175.900 -0.003 0.000 1.204 186 Y CA -0.920 57.178 58.100 -0.003 0.000 1.229 186 Y CB 1.435 39.894 38.460 -0.001 0.000 1.274 186 Y HN 0.055 nan 8.280 nan 0.000 0.493 187 R N 0.701 121.315 120.500 0.190 0.000 2.664 187 R HA 0.708 5.048 4.340 -0.000 0.000 0.266 187 R C -1.950 174.400 176.300 0.084 0.000 1.046 187 R CA -1.060 55.099 56.100 0.099 0.000 0.885 187 R CB 1.697 32.030 30.300 0.055 0.000 1.254 187 R HN 0.838 nan 8.270 nan 0.000 0.465 188 R N 1.040 121.571 120.500 0.052 0.000 2.710 188 R HA 0.626 4.966 4.340 -0.000 0.000 0.270 188 R C -2.783 173.530 176.300 0.022 0.000 1.021 188 R CA -2.013 54.109 56.100 0.036 0.000 0.889 188 R CB 1.435 31.752 30.300 0.029 0.000 1.243 188 R HN 0.505 nan 8.270 nan 0.000 0.464 189 P HA 0.096 nan 4.420 nan 0.000 0.268 189 P C -1.006 176.302 177.300 0.012 0.000 1.208 189 P CA -0.138 62.961 63.100 -0.002 0.000 0.777 189 P CB 0.676 32.369 31.700 -0.012 0.000 0.875 190 A N 1.669 124.495 122.820 0.009 0.000 2.289 190 A HA 0.518 4.838 4.320 -0.000 0.000 0.298 190 A C 0.863 178.509 177.584 0.104 0.000 1.208 190 A CA 0.041 52.108 52.037 0.049 0.000 0.845 190 A CB 0.104 19.135 19.000 0.053 0.000 1.125 190 A HN 0.581 nan 8.150 nan 0.000 0.517 191 S N 3.310 119.080 115.700 0.116 0.000 4.213 191 S HA 0.554 5.024 4.470 -0.000 0.000 0.198 191 S C 0.364 174.995 174.600 0.052 0.000 0.970 191 S CA -0.397 57.893 58.200 0.150 0.000 1.707 191 S CB -0.573 62.677 63.200 0.084 0.000 0.685 191 S HN 0.572 nan 8.310 nan 0.000 0.736 192 I N 2.373 122.904 120.570 -0.065 0.000 2.529 192 I HA 0.317 4.487 4.170 -0.000 0.000 0.284 192 I C -0.620 175.314 176.117 -0.305 0.000 1.082 192 I CA -0.509 60.602 61.300 -0.315 0.000 1.406 192 I CB 0.917 38.610 38.000 -0.512 0.000 1.405 192 I HN 0.387 nan 8.210 nan 0.000 0.548 193 L N 7.669 128.647 121.223 -0.407 0.000 2.275 193 L HA 0.481 4.821 4.340 -0.000 0.000 0.288 193 L C -1.214 175.382 176.870 -0.457 0.000 1.046 193 L CA 0.254 54.932 54.840 -0.269 0.000 0.805 193 L CB 0.604 42.526 42.059 -0.229 0.000 1.193 193 L HN 0.231 nan 8.230 nan 0.000 0.426 194 F N 5.166 125.034 119.950 -0.138 0.000 2.361 194 F HA 0.489 5.016 4.527 -0.000 0.000 0.364 194 F C -0.108 175.599 175.800 -0.155 0.000 1.117 194 F CA -0.702 57.213 58.000 -0.142 0.000 1.071 194 F CB 1.576 40.583 39.000 0.012 0.000 1.188 194 F HN 0.111 nan 8.300 nan 0.000 0.464 195 V N 3.391 123.209 119.914 -0.160 0.000 2.347 195 V HA 0.450 4.570 4.120 -0.000 0.000 0.280 195 V C 0.229 176.321 176.094 -0.003 0.000 1.021 195 V CA -0.583 61.615 62.300 -0.170 0.000 0.847 195 V CB 1.003 32.517 31.823 -0.515 0.000 0.990 195 V HN 0.896 nan 8.190 nan 0.000 0.444 196 T N 1.173 115.777 114.554 0.084 0.000 2.819 196 T HA 0.478 4.828 4.350 -0.000 0.000 0.271 196 T C 0.876 175.641 174.700 0.109 0.000 0.986 196 T CA 0.173 62.356 62.100 0.138 0.000 0.989 196 T CB 1.862 70.833 68.868 0.172 0.000 1.396 196 T HN 0.421 nan 8.240 nan 0.000 0.597 197 S N -1.181 114.583 115.700 0.106 0.000 2.891 197 S HA 0.109 4.579 4.470 -0.000 0.000 0.247 197 S C 1.200 175.838 174.600 0.064 0.000 1.063 197 S CA 0.204 58.456 58.200 0.086 0.000 0.857 197 S CB -0.376 62.877 63.200 0.088 0.000 0.800 197 S HN 0.660 nan 8.310 nan 0.000 0.540 198 D N 1.249 121.685 120.400 0.059 0.000 2.120 198 D HA 0.189 4.829 4.640 -0.000 0.000 0.202 198 D C 0.246 176.566 176.300 0.033 0.000 0.972 198 D CA 0.979 55.004 54.000 0.041 0.000 0.837 198 D CB 0.188 41.008 40.800 0.034 0.000 0.989 198 D HN 0.537 nan 8.370 nan 0.000 0.469 199 E N -0.599 119.622 120.200 0.035 0.000 2.392 199 E HA 0.334 4.684 4.350 -0.000 0.000 0.279 199 E C -2.740 173.879 176.600 0.032 0.000 0.964 199 E CA -1.827 54.587 56.400 0.024 0.000 0.777 199 E CB 2.856 32.561 29.700 0.008 0.000 1.249 199 E HN -0.198 nan 8.360 nan 0.000 0.449 200 P HA -0.050 nan 4.420 nan 0.000 0.267 200 P C -0.518 176.790 177.300 0.012 0.000 1.200 200 P CA -0.036 63.084 63.100 0.034 0.000 0.772 200 P CB 0.555 32.268 31.700 0.022 0.000 0.855 201 S N 1.750 117.465 115.700 0.024 0.000 2.465 201 S HA 0.023 4.493 4.470 -0.000 0.000 0.307 201 S C 1.116 175.649 174.600 -0.112 0.000 1.187 201 S CA -0.037 58.127 58.200 -0.061 0.000 1.141 201 S CB -0.871 62.298 63.200 -0.050 0.000 1.108 201 S HN 0.378 nan 8.310 nan 0.000 0.525 202 T N 4.978 119.465 114.554 -0.112 0.000 2.867 202 T HA -0.058 4.292 4.350 -0.000 0.000 0.268 202 T C 2.067 176.686 174.700 -0.136 0.000 1.057 202 T CA 1.254 63.293 62.100 -0.101 0.000 1.136 202 T CB -0.289 68.529 68.868 -0.083 0.000 0.874 202 T HN 0.750 nan 8.240 nan 0.000 0.466 203 A N 1.062 123.763 122.820 -0.197 0.000 1.968 203 A HA 0.413 4.733 4.320 -0.000 0.000 0.217 203 A C 2.444 179.882 177.584 -0.244 0.000 1.169 203 A CA 1.340 53.245 52.037 -0.221 0.000 0.638 203 A CB -0.608 18.216 19.000 -0.292 0.000 0.812 203 A HN 0.503 nan 8.150 nan 0.000 0.446 204 A N 0.245 122.867 122.820 -0.329 0.000 2.169 204 A HA 0.112 4.432 4.320 -0.000 0.000 0.210 204 A C 2.046 179.453 177.584 -0.296 0.000 1.168 204 A CA 0.733 52.491 52.037 -0.465 0.000 0.813 204 A CB -0.354 17.991 19.000 -1.091 0.000 0.861 204 A HN 0.644 nan 8.150 nan 0.000 0.481 205 R N 0.298 120.694 120.500 -0.174 0.000 2.103 205 R HA -0.184 4.156 4.340 -0.000 0.000 0.242 205 R C 1.432 177.709 176.300 -0.037 0.000 1.142 205 R CA 2.098 58.155 56.100 -0.072 0.000 0.960 205 R CB -0.725 29.547 30.300 -0.047 0.000 0.858 205 R HN 0.362 nan 8.270 nan 0.000 0.439 206 N N 0.249 118.920 118.700 -0.048 0.000 2.521 206 N HA 0.068 4.808 4.740 -0.000 0.000 0.188 206 N C -0.221 175.284 175.510 -0.009 0.000 1.146 206 N CA 0.040 53.074 53.050 -0.026 0.000 0.893 206 N CB 0.049 38.517 38.487 -0.032 0.000 0.975 206 N HN 0.186 nan 8.380 nan 0.000 0.451 207 L N 1.053 122.275 121.223 -0.002 0.000 2.453 207 L HA 0.135 4.475 4.340 -0.000 0.000 0.272 207 L C 0.617 177.517 176.870 0.050 0.000 1.182 207 L CA -0.768 54.095 54.840 0.038 0.000 0.858 207 L CB 0.334 42.440 42.059 0.078 0.000 1.120 207 L HN 0.102 nan 8.230 nan 0.000 0.474 208 A N 3.144 125.986 122.820 0.038 0.000 2.563 208 A HA 0.296 4.616 4.320 -0.000 0.000 0.256 208 A C 1.392 179.001 177.584 0.042 0.000 1.056 208 A CA 0.651 52.703 52.037 0.025 0.000 0.775 208 A CB -0.629 18.376 19.000 0.009 0.000 0.973 208 A HN 1.190 nan 8.150 nan 0.000 0.516 209 G N 1.237 110.061 108.800 0.040 0.000 2.196 209 G HA2 0.067 4.026 3.960 -0.000 0.000 0.268 209 G HA3 0.067 4.026 3.960 -0.000 0.000 0.268 209 G C 0.654 175.601 174.900 0.078 0.000 0.975 209 G CA 0.796 45.927 45.100 0.051 0.000 0.648 209 G HN 2.259 nan 8.290 nan 0.000 0.538 210 A N -0.295 122.590 122.820 0.108 0.000 2.371 210 A HA 0.592 4.912 4.320 -0.000 0.000 0.257 210 A C 0.006 177.675 177.584 0.142 0.000 1.089 210 A CA 0.193 52.338 52.037 0.181 0.000 0.794 210 A CB 0.533 19.716 19.000 0.305 0.000 1.029 210 A HN 0.252 nan 8.150 nan 0.000 0.488 211 D N 0.285 120.783 120.400 0.165 0.000 2.780 211 D HA 0.474 5.114 4.640 -0.000 0.000 0.242 211 D C -0.725 175.672 176.300 0.163 0.000 1.135 211 D CA -0.031 54.036 54.000 0.112 0.000 0.859 211 D CB 2.096 42.930 40.800 0.057 0.000 1.530 211 D HN 0.486 nan 8.370 nan 0.000 0.493 212 V N -1.134 118.848 119.914 0.113 0.000 2.667 212 V HA 1.022 5.142 4.120 -0.000 0.000 0.308 212 V C -0.346 175.786 176.094 0.062 0.000 1.048 212 V CA -0.528 61.843 62.300 0.119 0.000 0.928 212 V CB 1.343 33.211 31.823 0.075 0.000 1.004 212 V HN 0.728 nan 8.190 nan 0.000 0.444 213 A N 2.352 125.202 122.820 0.051 0.000 2.588 213 A HA 0.889 5.209 4.320 -0.000 0.000 0.290 213 A C -0.443 177.154 177.584 0.023 0.000 1.136 213 A CA -0.553 51.496 52.037 0.020 0.000 0.681 213 A CB 1.676 20.668 19.000 -0.012 0.000 1.282 213 A HN 0.949 nan 8.150 nan 0.000 0.421 214 T N 0.193 114.759 114.554 0.021 0.000 2.887 214 T HA 0.555 4.905 4.350 -0.000 0.000 0.288 214 T C 1.335 176.058 174.700 0.039 0.000 1.021 214 T CA 0.373 62.494 62.100 0.036 0.000 1.000 214 T CB 1.587 70.478 68.868 0.038 0.000 1.034 214 T HN 1.447 nan 8.240 nan 0.000 0.467 215 A N 2.016 124.875 122.820 0.066 0.000 1.940 215 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 215 A C 2.384 180.011 177.584 0.072 0.000 1.176 215 A CA 2.434 54.528 52.037 0.096 0.000 0.631 215 A CB -0.932 18.150 19.000 0.138 0.000 0.814 215 A HN 0.888 nan 8.150 nan 0.000 0.446 216 S N 0.236 115.968 115.700 0.054 0.000 2.423 216 S HA -0.136 4.334 4.470 -0.000 0.000 0.231 216 S C 1.299 175.917 174.600 0.030 0.000 1.014 216 S CA 1.255 59.479 58.200 0.040 0.000 0.965 216 S CB -0.301 62.920 63.200 0.034 0.000 0.785 216 S HN 0.851 nan 8.310 nan 0.000 0.495 217 E N 0.290 120.506 120.200 0.028 0.000 2.676 217 E HA 0.370 4.720 4.350 -0.000 0.000 0.222 217 E C 0.010 176.619 176.600 0.015 0.000 0.968 217 E CA -0.430 55.982 56.400 0.019 0.000 1.090 217 E CB 0.309 30.019 29.700 0.017 0.000 1.066 217 E HN 0.243 nan 8.360 nan 0.000 0.496 218 V N 2.966 122.891 119.914 0.017 0.000 2.617 218 V HA 0.040 4.160 4.120 -0.000 0.000 0.304 218 V C -0.483 175.614 176.094 0.005 0.000 1.040 218 V CA 0.224 62.527 62.300 0.005 0.000 1.149 218 V CB -0.016 31.804 31.823 -0.005 0.000 0.914 218 V HN 0.558 nan 8.190 nan 0.000 0.487 219 N N 3.449 122.148 118.700 -0.000 0.000 2.815 219 N HA 0.435 5.175 4.740 -0.000 0.000 0.315 219 N C 0.627 176.136 175.510 -0.002 0.000 1.320 219 N CA -0.100 52.950 53.050 0.000 0.000 0.846 219 N CB 0.720 39.209 38.487 0.002 0.000 1.344 219 N HN 0.406 nan 8.380 nan 0.000 0.593 220 T N -0.514 114.039 114.554 -0.002 0.000 2.759 220 T HA -0.126 4.224 4.350 -0.000 0.000 0.269 220 T C 1.159 175.861 174.700 0.003 0.000 1.042 220 T CA 1.425 63.525 62.100 -0.001 0.000 1.140 220 T CB -0.347 68.520 68.868 -0.001 0.000 0.864 220 T HN 0.503 nan 8.240 nan 0.000 0.455 221 E N 1.189 121.391 120.200 0.004 0.000 2.031 221 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 221 E C 2.089 178.692 176.600 0.006 0.000 0.994 221 E CA 1.621 58.026 56.400 0.007 0.000 0.800 221 E CB -0.196 29.509 29.700 0.008 0.000 0.752 221 E HN 0.711 nan 8.360 nan 0.000 0.447 222 D N 0.264 120.664 120.400 0.000 0.000 2.219 222 D HA -0.149 4.491 4.640 -0.000 0.000 0.205 222 D C 1.687 177.976 176.300 -0.019 0.000 0.970 222 D CA 0.493 54.488 54.000 -0.008 0.000 0.851 222 D CB -0.176 40.615 40.800 -0.015 0.000 0.943 222 D HN 0.078 nan 8.370 nan 0.000 0.488 223 L N 0.006 121.221 121.223 -0.013 0.000 2.179 223 L HA 0.324 4.664 4.340 -0.000 0.000 0.208 223 L C 0.980 177.858 176.870 0.012 0.000 1.096 223 L CA 0.565 55.401 54.840 -0.007 0.000 0.779 223 L CB -0.596 41.466 42.059 0.004 0.000 0.922 223 L HN 0.194 nan 8.230 nan 0.000 0.443 224 A N 0.090 122.920 122.820 0.016 0.000 3.300 224 A HA 0.493 4.813 4.320 -0.000 0.000 0.300 224 A C -2.506 175.093 177.584 0.025 0.000 1.099 224 A CA -0.902 51.151 52.037 0.028 0.000 0.846 224 A CB -0.159 18.854 19.000 0.022 0.000 1.255 224 A HN -0.075 nan 8.150 nan 0.000 0.519 225 P HA 0.126 nan 4.420 nan 0.000 0.262 225 P C 1.081 178.391 177.300 0.017 0.000 1.182 225 P CA 2.146 65.260 63.100 0.024 0.000 0.761 225 P CB 0.613 32.332 31.700 0.031 0.000 0.795 226 G N 3.023 111.830 108.800 0.013 0.000 2.168 226 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.257 226 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.257 226 G C 0.878 175.783 174.900 0.009 0.000 0.997 226 G CA 0.453 45.559 45.100 0.009 0.000 0.708 226 G HN 1.033 nan 8.290 nan 0.000 0.520 227 G N -1.733 107.074 108.800 0.011 0.000 2.184 227 G HA2 0.160 4.120 3.960 -0.000 0.000 0.264 227 G HA3 0.160 4.120 3.960 -0.000 0.000 0.264 227 G C 0.695 175.603 174.900 0.013 0.000 0.975 227 G CA 1.266 46.372 45.100 0.011 0.000 0.642 227 G HN 2.339 nan 8.290 nan 0.000 0.536 228 A N 1.036 123.865 122.820 0.016 0.000 2.269 228 A HA 0.743 5.063 4.320 -0.000 0.000 0.302 228 A C -1.663 175.941 177.584 0.034 0.000 1.266 228 A CA -1.176 50.873 52.037 0.020 0.000 0.894 228 A CB 0.800 19.808 19.000 0.013 0.000 1.147 228 A HN 0.176 nan 8.150 nan 0.000 0.537 229 P HA 0.385 nan 4.420 nan 0.000 0.272 229 P C 0.698 178.037 177.300 0.065 0.000 1.230 229 P CA 1.117 64.243 63.100 0.043 0.000 0.788 229 P CB 0.691 32.411 31.700 0.034 0.000 0.949 230 G N 0.309 109.150 108.800 0.069 0.000 2.414 230 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.256 230 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.256 230 G C -0.125 174.837 174.900 0.105 0.000 1.128 230 G CA -0.574 44.575 45.100 0.082 0.000 0.944 230 G HN 0.689 nan 8.290 nan 0.000 0.500 231 R N -0.073 120.459 120.500 0.052 0.000 2.357 231 R HA 0.515 4.855 4.340 -0.000 0.000 0.296 231 R C 0.574 176.658 176.300 -0.360 0.000 1.052 231 R CA -0.996 55.089 56.100 -0.026 0.000 0.988 231 R CB 0.413 30.712 30.300 -0.003 0.000 1.025 231 R HN 0.388 nan 8.270 nan 0.000 0.469 232 L N 4.652 125.308 121.223 -0.945 0.000 2.565 232 L HA 0.131 4.471 4.340 -0.000 0.000 0.275 232 L C -0.898 175.627 176.870 -0.576 0.000 1.137 232 L CA 1.140 55.496 54.840 -0.806 0.000 0.915 232 L CB 0.434 41.884 42.059 -1.016 0.000 1.232 232 L HN 0.650 nan 8.230 nan 0.000 0.473 233 T N 3.760 118.070 114.554 -0.408 0.000 2.950 233 T HA 0.640 4.990 4.350 -0.000 0.000 0.288 233 T C -0.829 173.648 174.700 -0.371 0.000 1.035 233 T CA -0.475 61.387 62.100 -0.396 0.000 1.028 233 T CB 2.069 70.775 68.868 -0.269 0.000 1.109 233 T HN 0.468 nan 8.240 nan 0.000 0.514 234 V N 2.260 121.893 119.914 -0.469 0.000 2.462 234 V HA 0.630 4.750 4.120 -0.000 0.000 0.288 234 V C -1.622 174.304 176.094 -0.278 0.000 1.020 234 V CA -0.761 61.333 62.300 -0.343 0.000 0.857 234 V CB -0.090 31.438 31.823 -0.493 0.000 1.013 234 V HN 0.721 nan 8.190 nan 0.000 0.431 235 F N 3.220 123.076 119.950 -0.157 0.000 2.368 235 F HA 0.680 5.207 4.527 0.000 0.000 0.315 235 F C 1.094 176.846 175.800 -0.079 0.000 1.145 235 F CA -0.050 57.906 58.000 -0.074 0.000 1.095 235 F CB 1.616 40.598 39.000 -0.030 0.000 1.286 235 F HN 0.463 nan 8.300 nan 0.000 0.530 236 T N 0.098 114.770 114.554 0.196 0.000 2.895 236 T HA 0.182 4.532 4.350 -0.000 0.000 0.283 236 T C 0.889 175.672 174.700 0.138 0.000 1.014 236 T CA -0.429 61.750 62.100 0.132 0.000 1.037 236 T CB 1.440 70.401 68.868 0.156 0.000 1.006 236 T HN 0.692 nan 8.240 nan 0.000 0.468 237 E N 2.292 122.550 120.200 0.096 0.000 2.095 237 E HA -0.182 4.168 4.350 -0.000 0.000 0.212 237 E C 1.955 178.597 176.600 0.071 0.000 1.044 237 E CA 2.654 59.093 56.400 0.065 0.000 0.857 237 E CB -0.490 29.242 29.700 0.054 0.000 0.764 237 E HN 0.521 nan 8.360 nan 0.000 0.462 238 S N -0.388 115.363 115.700 0.085 0.000 2.402 238 S HA -0.026 4.444 4.470 -0.000 0.000 0.229 238 S C 1.928 176.594 174.600 0.111 0.000 1.021 238 S CA 0.793 59.042 58.200 0.082 0.000 0.974 238 S CB -0.413 62.833 63.200 0.076 0.000 0.800 238 S HN 0.548 nan 8.310 nan 0.000 0.484 239 A N 1.629 124.542 122.820 0.155 0.000 1.877 239 A HA -0.024 4.296 4.320 -0.000 0.000 0.216 239 A C 2.080 179.834 177.584 0.284 0.000 1.186 239 A CA 1.083 53.256 52.037 0.226 0.000 0.620 239 A CB -0.799 18.360 19.000 0.265 0.000 0.822 239 A HN 0.453 nan 8.150 nan 0.000 0.443 240 L N -0.826 120.531 121.223 0.223 0.000 2.042 240 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 240 L C 2.971 179.873 176.870 0.052 0.000 1.076 240 L CA 1.596 56.455 54.840 0.032 0.000 0.749 240 L CB -0.498 41.499 42.059 -0.103 0.000 0.893 240 L HN 0.478 nan 8.230 nan 0.000 0.432 241 A N -0.888 121.968 122.820 0.059 0.000 1.898 241 A HA -0.231 4.089 4.320 -0.000 0.000 0.216 241 A C 2.117 179.740 177.584 0.065 0.000 1.181 241 A CA 1.523 53.590 52.037 0.049 0.000 0.620 241 A CB -0.435 18.588 19.000 0.038 0.000 0.819 241 A HN 0.471 nan 8.150 nan 0.000 0.442 242 E N -0.532 119.719 120.200 0.085 0.000 2.072 242 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 242 E C 1.916 178.567 176.600 0.084 0.000 0.985 242 E CA 1.102 57.550 56.400 0.080 0.000 0.801 242 E CB -0.159 29.595 29.700 0.089 0.000 0.750 242 E HN 0.312 nan 8.360 nan 0.000 0.452 243 V N 1.172 121.163 119.914 0.127 0.000 2.568 243 V HA -0.304 3.816 4.120 -0.000 0.000 0.253 243 V C 2.232 178.352 176.094 0.044 0.000 1.072 243 V CA 1.681 64.053 62.300 0.121 0.000 1.084 243 V CB -0.566 31.408 31.823 0.252 0.000 0.676 243 V HN 0.346 nan 8.190 nan 0.000 0.469 244 A N -0.456 122.398 122.820 0.056 0.000 1.948 244 A HA -0.271 4.049 4.320 -0.000 0.000 0.220 244 A C 1.978 179.565 177.584 0.005 0.000 1.177 244 A CA 2.077 54.134 52.037 0.032 0.000 0.636 244 A CB -0.368 18.660 19.000 0.047 0.000 0.815 244 A HN 0.681 nan 8.150 nan 0.000 0.449 245 E N -0.724 119.484 120.200 0.012 0.000 2.463 245 E HA 0.062 4.411 4.350 -0.000 0.000 0.193 245 E C 0.431 177.029 176.600 -0.002 0.000 1.041 245 E CA -0.511 55.892 56.400 0.004 0.000 0.879 245 E CB 0.288 29.995 29.700 0.011 0.000 0.997 245 E HN 0.356 nan 8.360 nan 0.000 0.478 246 R N 0.000 120.496 120.500 -0.007 0.000 2.786 246 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 246 R CA 0.000 56.094 56.100 -0.011 0.000 0.921 246 R CB 0.000 30.294 30.300 -0.011 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535