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 1n8r_1_E DATA FIRST_RESID 1 DATA SEQUENCE MQATIYDLDG NTDGEVDLPD VFETPVRSDL IGKAVRAAQA NRKQDYGSDE DATA SEQUENCE YAGLRTPAES FGSGRGQAHV PKLDGRARRV 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 0.000 176.265 176.300 -0.059 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.039 0.000 0.988 1 M CB 0.000 32.576 32.600 -0.040 0.000 1.302 2 Q N 0.954 120.719 119.800 -0.059 0.000 2.235 2 Q HA 0.826 5.166 4.340 -0.000 0.000 0.256 2 Q C -1.046 174.902 176.000 -0.088 0.000 0.951 2 Q CA -0.651 55.113 55.803 -0.066 0.000 0.890 2 Q CB 1.716 30.425 28.738 -0.048 0.000 1.279 2 Q HN 0.609 nan 8.270 nan 0.000 0.444 3 A N 1.293 124.054 122.820 -0.098 0.000 2.332 3 A HA 0.568 4.888 4.320 -0.000 0.000 0.300 3 A C -0.700 176.847 177.584 -0.061 0.000 1.153 3 A CA -0.804 51.168 52.037 -0.108 0.000 0.764 3 A CB 0.756 19.649 19.000 -0.178 0.000 1.174 3 A HN 0.634 nan 8.150 nan 0.000 0.467 4 T N 4.166 118.711 114.554 -0.014 0.000 2.738 4 T HA 0.299 4.649 4.350 -0.000 0.000 0.294 4 T C 0.448 175.150 174.700 0.003 0.000 0.914 4 T CA 0.417 62.499 62.100 -0.030 0.000 1.052 4 T CB -0.669 68.194 68.868 -0.009 0.000 0.897 4 T HN 0.457 nan 8.240 nan 0.000 0.522 5 I N 3.760 124.285 120.570 -0.075 0.000 2.588 5 I HA 0.174 4.344 4.170 -0.000 0.000 0.283 5 I C -0.284 175.753 176.117 -0.132 0.000 1.119 5 I CA -0.251 61.038 61.300 -0.018 0.000 1.419 5 I CB 0.303 38.284 38.000 -0.033 0.000 1.394 5 I HN 0.505 nan 8.210 nan 0.000 0.562 6 Y N 4.184 124.472 120.300 -0.021 0.000 2.409 6 Y HA 0.247 4.797 4.550 -0.000 0.000 0.339 6 Y C 0.375 176.280 175.900 0.008 0.000 1.033 6 Y CA -1.121 56.973 58.100 -0.010 0.000 1.094 6 Y CB 1.109 39.558 38.460 -0.018 0.000 1.210 6 Y HN 0.562 nan 8.280 nan 0.000 0.456 7 D N 1.631 122.106 120.400 0.126 0.000 2.423 7 D HA 0.088 4.728 4.640 -0.000 0.000 0.255 7 D C 0.546 176.924 176.300 0.131 0.000 1.174 7 D CA -0.423 53.637 54.000 0.100 0.000 1.008 7 D CB 1.109 41.941 40.800 0.053 0.000 1.101 7 D HN 0.610 nan 8.370 nan 0.000 0.516 8 L N -0.153 121.140 121.223 0.116 0.000 2.749 8 L HA -0.048 4.292 4.340 -0.000 0.000 0.245 8 L C 0.719 177.650 176.870 0.101 0.000 1.156 8 L CA 0.581 55.496 54.840 0.125 0.000 0.890 8 L CB -0.461 41.669 42.059 0.118 0.000 1.036 8 L HN 0.293 nan 8.230 nan 0.000 0.441 9 D N -0.230 120.227 120.400 0.095 0.000 2.454 9 D HA 0.120 4.760 4.640 -0.000 0.000 0.214 9 D C 1.593 177.952 176.300 0.099 0.000 1.088 9 D CA 1.018 55.066 54.000 0.079 0.000 0.855 9 D CB 1.177 42.013 40.800 0.060 0.000 1.025 9 D HN 0.295 nan 8.370 nan 0.000 0.502 10 G N 1.336 110.225 108.800 0.148 0.000 2.144 10 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.218 10 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.218 10 G C 0.009 175.095 174.900 0.309 0.000 0.988 10 G CA -0.485 44.746 45.100 0.219 0.000 0.659 10 G HN 0.123 nan 8.290 nan 0.000 0.522 11 N N 1.699 120.501 118.700 0.170 0.000 2.456 11 N HA 0.494 5.234 4.740 -0.000 0.000 0.288 11 N C 0.775 176.208 175.510 -0.127 0.000 1.059 11 N CA 0.473 53.554 53.050 0.051 0.000 0.946 11 N CB 1.371 39.871 38.487 0.021 0.000 1.150 11 N HN 0.538 nan 8.380 nan 0.000 0.479 12 T N -1.409 112.967 114.554 -0.297 0.000 2.934 12 T HA -0.048 4.302 4.350 -0.000 0.000 0.321 12 T C 0.146 174.689 174.700 -0.260 0.000 1.080 12 T CA -0.057 61.747 62.100 -0.492 0.000 1.132 12 T CB 0.694 69.347 68.868 -0.357 0.000 1.039 12 T HN 0.505 nan 8.240 nan 0.000 0.543 13 D N 1.533 121.784 120.400 -0.249 0.000 2.978 13 D HA 0.374 5.014 4.640 -0.000 0.000 0.268 13 D C 0.666 176.900 176.300 -0.109 0.000 1.252 13 D CA 0.440 54.362 54.000 -0.130 0.000 0.771 13 D CB -0.023 40.728 40.800 -0.081 0.000 1.361 13 D HN 1.251 nan 8.370 nan 0.000 0.558 14 G N 1.971 110.704 108.800 -0.111 0.000 2.615 14 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.218 14 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.218 14 G C -0.725 174.118 174.900 -0.095 0.000 1.339 14 G CA 0.034 45.084 45.100 -0.083 0.000 0.884 14 G HN 0.617 nan 8.290 nan 0.000 0.559 15 E N -2.702 117.456 120.200 -0.070 0.000 2.401 15 E HA 0.580 4.930 4.350 -0.000 0.000 0.283 15 E C -1.135 175.431 176.600 -0.056 0.000 1.053 15 E CA -1.116 55.243 56.400 -0.068 0.000 0.842 15 E CB 1.459 31.117 29.700 -0.071 0.000 1.222 15 E HN 1.072 nan 8.360 nan 0.000 0.429 16 V N 0.686 120.562 119.914 -0.062 0.000 3.046 16 V HA 0.358 4.478 4.120 -0.000 0.000 0.316 16 V C -0.548 175.499 176.094 -0.078 0.000 1.104 16 V CA -1.027 61.236 62.300 -0.062 0.000 1.006 16 V CB 1.885 33.672 31.823 -0.060 0.000 1.058 16 V HN 0.722 nan 8.190 nan 0.000 0.440 17 D N 2.050 122.409 120.400 -0.068 0.000 2.383 17 D HA 0.231 4.871 4.640 -0.000 0.000 0.252 17 D C -0.211 176.024 176.300 -0.108 0.000 1.166 17 D CA -0.144 53.813 54.000 -0.072 0.000 0.879 17 D CB 1.665 42.437 40.800 -0.046 0.000 1.164 17 D HN 0.319 nan 8.370 nan 0.000 0.462 18 L N 5.816 126.954 121.223 -0.141 0.000 2.433 18 L HA 0.174 4.514 4.340 -0.000 0.000 0.275 18 L C -1.999 174.806 176.870 -0.108 0.000 1.128 18 L CA -1.026 53.673 54.840 -0.235 0.000 0.875 18 L CB 0.148 42.044 42.059 -0.270 0.000 1.171 18 L HN 0.169 nan 8.230 nan 0.000 0.463 19 P HA -0.030 nan 4.420 nan 0.000 0.267 19 P C -0.151 177.240 177.300 0.151 0.000 1.201 19 P CA -0.094 63.053 63.100 0.078 0.000 0.775 19 P CB 0.679 32.459 31.700 0.133 0.000 0.854 20 D N 0.841 121.293 120.400 0.087 0.000 2.133 20 D HA -0.152 4.488 4.640 -0.000 0.000 0.195 20 D C 1.839 178.181 176.300 0.070 0.000 0.997 20 D CA 1.718 55.758 54.000 0.067 0.000 0.840 20 D CB -0.863 39.956 40.800 0.032 0.000 0.947 20 D HN 0.306 nan 8.370 nan 0.000 0.452 21 V N -0.980 118.959 119.914 0.043 0.000 2.439 21 V HA -0.268 3.852 4.120 -0.000 0.000 0.253 21 V C 2.000 178.015 176.094 -0.132 0.000 1.074 21 V CA 1.423 63.681 62.300 -0.070 0.000 1.076 21 V CB -1.364 30.362 31.823 -0.162 0.000 0.664 21 V HN -0.016 nan 8.190 nan 0.000 0.461 22 F N 1.031 120.946 119.950 -0.058 0.000 2.771 22 F HA 0.142 4.669 4.527 -0.000 0.000 0.299 22 F C 2.215 177.992 175.800 -0.038 0.000 1.177 22 F CA 1.163 59.127 58.000 -0.060 0.000 1.450 22 F CB -0.467 38.474 39.000 -0.099 0.000 1.114 22 F HN 0.287 nan 8.300 nan 0.000 0.587 23 E N -1.188 119.067 120.200 0.092 0.000 2.498 23 E HA 0.062 4.412 4.350 -0.000 0.000 0.203 23 E C 0.444 177.054 176.600 0.017 0.000 1.013 23 E CA -0.032 56.401 56.400 0.055 0.000 0.927 23 E CB 0.333 30.061 29.700 0.046 0.000 1.012 23 E HN 0.062 nan 8.360 nan 0.000 0.482 24 T N 4.354 118.902 114.554 -0.010 0.000 2.908 24 T HA 0.038 4.388 4.350 -0.000 0.000 0.301 24 T C -2.252 172.440 174.700 -0.013 0.000 1.019 24 T CA -0.856 61.230 62.100 -0.022 0.000 1.152 24 T CB 0.478 69.315 68.868 -0.051 0.000 0.966 24 T HN 0.049 nan 8.240 nan 0.000 0.540 25 P HA 0.082 nan 4.420 nan 0.000 0.267 25 P C -0.315 176.982 177.300 -0.005 0.000 1.209 25 P CA -0.263 62.836 63.100 -0.001 0.000 0.763 25 P CB 0.335 32.035 31.700 -0.000 0.000 0.816 26 V N 5.405 125.320 119.914 0.001 0.000 2.485 26 V HA 0.005 4.125 4.120 -0.000 0.000 0.287 26 V C 1.260 177.355 176.094 0.001 0.000 1.022 26 V CA 0.609 62.910 62.300 0.001 0.000 1.067 26 V CB -0.432 31.397 31.823 0.011 0.000 0.967 26 V HN 0.502 nan 8.190 nan 0.000 0.479 27 R N 3.687 124.186 120.500 -0.003 0.000 2.477 27 R HA 0.255 4.595 4.340 -0.000 0.000 0.285 27 R C 1.366 177.666 176.300 0.000 0.000 1.415 27 R CA 0.415 56.514 56.100 -0.001 0.000 1.446 27 R CB 0.550 30.847 30.300 -0.005 0.000 1.110 27 R HN 0.824 nan 8.270 nan 0.000 0.590 28 S N 1.193 116.895 115.700 0.004 0.000 2.440 28 S HA -0.209 4.261 4.470 -0.000 0.000 0.238 28 S C 1.330 175.932 174.600 0.004 0.000 1.010 28 S CA 1.445 59.649 58.200 0.005 0.000 0.972 28 S CB -0.215 62.991 63.200 0.009 0.000 0.774 28 S HN 0.701 nan 8.310 nan 0.000 0.501 29 D N 2.225 122.626 120.400 0.002 0.000 2.097 29 D HA -0.126 4.514 4.640 -0.000 0.000 0.197 29 D C 2.126 178.426 176.300 0.000 0.000 0.984 29 D CA 0.996 54.997 54.000 0.002 0.000 0.826 29 D CB -0.684 40.117 40.800 0.001 0.000 0.973 29 D HN 0.500 nan 8.370 nan 0.000 0.460 30 L N 0.218 121.440 121.223 -0.001 0.000 2.093 30 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 30 L C 2.872 179.740 176.870 -0.003 0.000 1.085 30 L CA 0.629 55.468 54.840 -0.003 0.000 0.755 30 L CB -0.351 41.705 42.059 -0.005 0.000 0.904 30 L HN -0.019 nan 8.230 nan 0.000 0.435 31 I N 0.045 120.614 120.570 -0.002 0.000 2.179 31 I HA -0.202 3.968 4.170 -0.000 0.000 0.242 31 I C 2.682 178.800 176.117 0.001 0.000 1.088 31 I CA 1.474 62.773 61.300 -0.002 0.000 1.357 31 I CB -0.875 37.124 38.000 -0.000 0.000 1.051 31 I HN 0.257 nan 8.210 nan 0.000 0.409 32 G N 0.719 109.520 108.800 0.003 0.000 2.442 32 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.219 32 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.219 32 G C 1.719 176.621 174.900 0.003 0.000 1.141 32 G CA 0.943 46.045 45.100 0.004 0.000 0.763 32 G HN 0.320 nan 8.290 nan 0.000 0.554 33 K N 0.459 120.860 120.400 0.002 0.000 2.097 33 K HA 0.119 4.439 4.320 -0.000 0.000 0.205 33 K C 2.758 179.360 176.600 0.002 0.000 1.050 33 K CA 1.078 57.367 56.287 0.002 0.000 0.938 33 K CB -0.237 32.264 32.500 0.001 0.000 0.718 33 K HN 0.226 nan 8.250 nan 0.000 0.442 34 A N 0.416 123.236 122.820 0.001 0.000 1.929 34 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 34 A C 2.136 179.722 177.584 0.003 0.000 1.176 34 A CA 1.203 53.240 52.037 0.001 0.000 0.628 34 A CB -0.340 18.659 19.000 -0.001 0.000 0.816 34 A HN 0.154 nan 8.150 nan 0.000 0.444 35 V N -0.348 119.569 119.914 0.004 0.000 2.379 35 V HA -0.195 3.925 4.120 -0.000 0.000 0.245 35 V C 2.560 178.658 176.094 0.006 0.000 1.044 35 V CA 2.015 64.318 62.300 0.005 0.000 1.036 35 V CB -0.753 31.074 31.823 0.006 0.000 0.664 35 V HN 0.549 nan 8.190 nan 0.000 0.453 36 R N -0.025 120.478 120.500 0.006 0.000 2.094 36 R HA -0.234 4.106 4.340 -0.000 0.000 0.239 36 R C 2.392 178.696 176.300 0.008 0.000 1.137 36 R CA 1.896 58.000 56.100 0.007 0.000 0.943 36 R CB -0.571 29.732 30.300 0.006 0.000 0.850 36 R HN 0.532 nan 8.270 nan 0.000 0.433 37 A N 0.462 123.286 122.820 0.007 0.000 1.883 37 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 37 A C 2.306 179.895 177.584 0.008 0.000 1.186 37 A CA 1.864 53.906 52.037 0.007 0.000 0.624 37 A CB -0.800 18.203 19.000 0.005 0.000 0.822 37 A HN 0.509 nan 8.150 nan 0.000 0.444 38 A N -1.075 121.749 122.820 0.008 0.000 1.972 38 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 38 A C 2.097 179.687 177.584 0.010 0.000 1.169 38 A CA 1.614 53.656 52.037 0.008 0.000 0.635 38 A CB -0.466 18.539 19.000 0.007 0.000 0.810 38 A HN 0.674 nan 8.150 nan 0.000 0.446 39 Q N -0.934 118.872 119.800 0.010 0.000 2.172 39 Q HA 0.017 4.357 4.340 -0.000 0.000 0.200 39 Q C 2.394 178.402 176.000 0.014 0.000 0.964 39 Q CA 1.031 56.840 55.803 0.011 0.000 0.855 39 Q CB -0.256 28.488 28.738 0.010 0.000 0.918 39 Q HN 0.691 nan 8.270 nan 0.000 0.444 40 A N 1.537 124.366 122.820 0.015 0.000 1.872 40 A HA -0.157 4.163 4.320 -0.000 0.000 0.214 40 A C 1.675 179.271 177.584 0.021 0.000 1.187 40 A CA 1.179 53.228 52.037 0.020 0.000 0.614 40 A CB -0.430 18.581 19.000 0.018 0.000 0.826 40 A HN 0.290 nan 8.150 nan 0.000 0.442 41 N N 0.364 119.075 118.700 0.017 0.000 2.430 41 N HA -0.174 4.566 4.740 -0.000 0.000 0.186 41 N C 1.449 176.970 175.510 0.019 0.000 1.032 41 N CA 1.544 54.604 53.050 0.017 0.000 0.893 41 N CB -0.362 38.133 38.487 0.013 0.000 0.957 41 N HN 0.808 nan 8.380 nan 0.000 0.442 42 R N -0.469 120.043 120.500 0.018 0.000 2.362 42 R HA 0.259 4.599 4.340 -0.000 0.000 0.227 42 R C 0.039 176.353 176.300 0.022 0.000 0.905 42 R CA -0.314 55.797 56.100 0.018 0.000 1.067 42 R CB 0.228 30.537 30.300 0.014 0.000 1.078 42 R HN -0.240 nan 8.270 nan 0.000 0.516 43 K N 2.087 122.504 120.400 0.029 0.000 2.295 43 K HA 0.115 4.435 4.320 -0.000 0.000 0.270 43 K C -0.319 176.313 176.600 0.053 0.000 1.011 43 K CA 0.112 56.422 56.287 0.038 0.000 0.953 43 K CB 0.823 33.353 32.500 0.050 0.000 0.956 43 K HN 0.187 nan 8.250 nan 0.000 0.477 44 Q N 1.109 120.948 119.800 0.064 0.000 2.222 44 Q HA 0.212 4.552 4.340 -0.000 0.000 0.252 44 Q C -0.760 175.336 176.000 0.159 0.000 0.926 44 Q CA -0.892 54.961 55.803 0.082 0.000 0.899 44 Q CB 1.269 30.044 28.738 0.062 0.000 1.250 44 Q HN 0.451 nan 8.270 nan 0.000 0.441 45 D N 1.288 121.767 120.400 0.131 0.000 2.382 45 D HA 0.214 4.854 4.640 -0.000 0.000 0.245 45 D C -0.756 175.666 176.300 0.204 0.000 1.120 45 D CA 0.533 54.609 54.000 0.127 0.000 0.890 45 D CB 0.441 41.267 40.800 0.042 0.000 1.201 45 D HN 0.362 nan 8.370 nan 0.000 0.433 46 Y N -0.763 119.540 120.300 0.004 0.000 2.889 46 Y HA 0.786 5.336 4.550 -0.000 0.000 0.317 46 Y C -0.099 175.803 175.900 0.005 0.000 1.414 46 Y CA -1.138 56.965 58.100 0.005 0.000 1.091 46 Y CB 1.154 39.618 38.460 0.005 0.000 1.358 46 Y HN 0.531 nan 8.280 nan 0.000 0.487 47 G N 0.145 108.948 108.800 0.005 0.000 2.352 47 G HA2 0.433 4.393 3.960 -0.000 0.000 0.305 47 G HA3 0.433 4.393 3.960 -0.000 0.000 0.305 47 G C -1.434 173.482 174.900 0.027 0.000 1.537 47 G CA -0.585 44.462 45.100 -0.088 0.000 0.959 47 G HN 1.173 nan 8.290 nan 0.000 0.668 48 S N 0.137 115.846 115.700 0.014 0.000 2.645 48 S HA 0.568 5.038 4.470 -0.000 0.000 0.266 48 S C 0.146 174.752 174.600 0.012 0.000 1.258 48 S CA -0.408 57.808 58.200 0.028 0.000 0.990 48 S CB 1.573 64.787 63.200 0.023 0.000 0.967 48 S HN 0.815 nan 8.310 nan 0.000 0.556 49 D N 0.562 120.977 120.400 0.025 0.000 2.455 49 D HA -0.014 4.626 4.640 -0.000 0.000 0.241 49 D C 1.113 177.413 176.300 -0.000 0.000 1.138 49 D CA 0.076 54.096 54.000 0.032 0.000 0.877 49 D CB 0.618 41.453 40.800 0.059 0.000 1.187 49 D HN 0.566 nan 8.370 nan 0.000 0.451 50 E N 3.127 123.308 120.200 -0.031 0.000 2.118 50 E HA -0.238 4.112 4.350 -0.000 0.000 0.195 50 E C 1.209 177.648 176.600 -0.267 0.000 0.992 50 E CA 1.239 57.538 56.400 -0.167 0.000 0.804 50 E CB -0.152 29.400 29.700 -0.247 0.000 0.741 50 E HN 0.679 nan 8.360 nan 0.000 0.458 51 Y N 0.339 120.636 120.300 -0.005 0.000 2.457 51 Y HA 0.273 4.823 4.550 -0.000 0.000 0.263 51 Y C 0.889 176.786 175.900 -0.006 0.000 1.164 51 Y CA -0.316 57.780 58.100 -0.006 0.000 1.274 51 Y CB 0.427 38.883 38.460 -0.005 0.000 1.097 51 Y HN -0.134 nan 8.280 nan 0.000 0.523 52 A N 0.623 123.503 122.820 0.099 0.000 2.537 52 A HA 0.354 4.674 4.320 -0.000 0.000 0.260 52 A C 1.578 179.190 177.584 0.047 0.000 1.082 52 A CA 1.060 53.136 52.037 0.066 0.000 0.765 52 A CB -0.989 18.034 19.000 0.039 0.000 1.019 52 A HN 0.881 nan 8.150 nan 0.000 0.507 53 G N 1.379 110.209 108.800 0.050 0.000 2.199 53 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.254 53 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.254 53 G C 0.566 175.492 174.900 0.044 0.000 0.982 53 G CA 0.485 45.606 45.100 0.035 0.000 0.632 53 G HN 0.861 nan 8.290 nan 0.000 0.529 54 L N -0.403 120.869 121.223 0.081 0.000 2.616 54 L HA 0.316 4.656 4.340 -0.000 0.000 0.229 54 L C 1.610 178.539 176.870 0.097 0.000 1.110 54 L CA -0.233 54.668 54.840 0.101 0.000 0.884 54 L CB 0.251 42.408 42.059 0.163 0.000 1.115 54 L HN 0.057 nan 8.230 nan 0.000 0.481 55 R N 0.811 121.355 120.500 0.073 0.000 3.688 55 R HA 0.189 4.529 4.340 -0.000 0.000 0.194 55 R C -0.198 176.107 176.300 0.008 0.000 1.677 55 R CA 0.176 56.289 56.100 0.022 0.000 1.351 55 R CB -0.057 30.247 30.300 0.007 0.000 1.338 55 R HN -0.054 nan 8.270 nan 0.000 0.731 56 T N -0.137 114.421 114.554 0.007 0.000 2.907 56 T HA 0.228 4.577 4.350 -0.000 0.000 0.344 56 T C -2.554 172.140 174.700 -0.009 0.000 1.675 56 T CA -1.098 61.001 62.100 -0.003 0.000 1.076 56 T CB 1.550 70.419 68.868 0.002 0.000 1.483 56 T HN 0.217 nan 8.240 nan 0.000 0.487 57 P HA 0.436 nan 4.420 nan 0.000 0.259 57 P C 0.272 177.544 177.300 -0.047 0.000 1.530 57 P CA -0.203 62.879 63.100 -0.031 0.000 1.022 57 P CB -0.238 31.442 31.700 -0.034 0.000 1.514 58 A N 0.882 123.678 122.820 -0.040 0.000 2.587 58 A HA 0.062 4.382 4.320 -0.000 0.000 0.233 58 A C 0.348 177.880 177.584 -0.087 0.000 1.049 58 A CA 0.665 52.667 52.037 -0.058 0.000 0.754 58 A CB 0.036 19.019 19.000 -0.029 0.000 0.977 58 A HN 0.284 nan 8.150 nan 0.000 0.509 59 E N 0.300 120.408 120.200 -0.152 0.000 2.393 59 E HA 0.424 4.774 4.350 -0.000 0.000 0.273 59 E C -1.126 175.324 176.600 -0.249 0.000 0.918 59 E CA -0.700 55.587 56.400 -0.188 0.000 0.773 59 E CB 2.092 31.654 29.700 -0.231 0.000 1.275 59 E HN 0.561 nan 8.360 nan 0.000 0.451 60 S N 1.073 116.667 115.700 -0.175 0.000 2.475 60 S HA 0.216 4.686 4.470 -0.000 0.000 0.281 60 S C 0.388 174.898 174.600 -0.151 0.000 1.198 60 S CA -0.472 57.665 58.200 -0.105 0.000 1.063 60 S CB 0.055 63.245 63.200 -0.016 0.000 0.972 60 S HN 0.458 nan 8.310 nan 0.000 0.486 61 F N 4.359 124.283 119.950 -0.044 0.000 2.408 61 F HA 0.171 4.698 4.527 -0.000 0.000 0.300 61 F C 1.969 177.692 175.800 -0.128 0.000 1.090 61 F CA 0.960 58.923 58.000 -0.061 0.000 1.427 61 F CB -0.709 38.271 39.000 -0.034 0.000 1.070 61 F HN 0.967 nan 8.300 nan 0.000 0.549 62 G N -0.318 108.435 108.800 -0.079 0.000 2.584 62 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.229 62 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.229 62 G C -0.068 174.629 174.900 -0.339 0.000 1.320 62 G CA -0.519 44.327 45.100 -0.423 0.000 0.891 62 G HN 0.242 nan 8.290 nan 0.000 0.573 63 S N -0.076 115.475 115.700 -0.248 0.000 2.624 63 S HA 0.595 5.065 4.470 -0.000 0.000 0.263 63 S C 1.511 176.132 174.600 0.035 0.000 1.287 63 S CA 1.393 59.621 58.200 0.047 0.000 0.990 63 S CB 1.067 64.330 63.200 0.105 0.000 0.950 63 S HN 2.646 nan 8.310 nan 0.000 0.561 64 G N 1.031 109.861 108.800 0.051 0.000 2.391 64 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.204 64 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.204 64 G C 0.461 175.361 174.900 0.001 0.000 1.012 64 G CA 0.008 45.121 45.100 0.022 0.000 0.651 64 G HN 0.729 nan 8.290 nan 0.000 0.494 65 R N 0.880 121.374 120.500 -0.010 0.000 2.633 65 R HA 0.523 4.863 4.340 -0.000 0.000 0.348 65 R C 1.335 177.617 176.300 -0.030 0.000 1.100 65 R CA 0.555 56.624 56.100 -0.051 0.000 1.068 65 R CB 0.194 30.411 30.300 -0.138 0.000 1.351 65 R HN 1.513 nan 8.270 nan 0.000 0.575 66 G N 1.267 110.071 108.800 0.006 0.000 2.283 66 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.280 66 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.280 66 G C -0.306 174.604 174.900 0.016 0.000 1.029 66 G CA 0.723 45.830 45.100 0.011 0.000 0.840 66 G HN 0.549 nan 8.290 nan 0.000 0.505 67 Q N -0.908 118.917 119.800 0.042 0.000 2.387 67 Q HA 0.752 5.092 4.340 -0.000 0.000 0.273 67 Q C 0.315 176.387 176.000 0.119 0.000 1.089 67 Q CA -0.136 55.700 55.803 0.056 0.000 0.824 67 Q CB 1.673 30.431 28.738 0.034 0.000 1.367 67 Q HN 0.872 nan 8.270 nan 0.000 0.443 68 A N 1.602 124.478 122.820 0.093 0.000 2.425 68 A HA 0.171 4.491 4.320 -0.000 0.000 0.249 68 A C -0.846 176.862 177.584 0.207 0.000 1.084 68 A CA -0.067 52.022 52.037 0.086 0.000 0.781 68 A CB -0.028 18.991 19.000 0.032 0.000 1.019 68 A HN 0.896 nan 8.150 nan 0.000 0.490 69 H N 1.242 120.340 119.070 0.048 0.000 3.629 69 H HA 0.261 4.817 4.556 -0.000 0.000 0.245 69 H C -0.623 174.733 175.328 0.047 0.000 1.599 69 H CA -0.421 55.661 56.048 0.056 0.000 1.557 69 H CB -0.435 29.350 29.762 0.039 0.000 1.823 69 H HN 0.276 nan 8.280 nan 0.000 0.614 70 V N 3.916 123.934 119.914 0.173 0.000 2.555 70 V HA 0.204 4.324 4.120 -0.000 0.000 0.302 70 V C -2.079 174.065 176.094 0.085 0.000 1.038 70 V CA -2.383 59.980 62.300 0.106 0.000 0.887 70 V CB 2.043 33.919 31.823 0.089 0.000 0.991 70 V HN 0.435 nan 8.190 nan 0.000 0.434 71 P HA 0.295 nan 4.420 nan 0.000 0.267 71 P C -0.747 176.564 177.300 0.017 0.000 1.209 71 P CA 0.072 63.172 63.100 -0.000 0.000 0.763 71 P CB 0.437 32.132 31.700 -0.009 0.000 0.816 72 K N 2.292 122.691 120.400 -0.001 0.000 2.444 72 K HA 0.771 5.091 4.320 -0.000 0.000 0.252 72 K C -1.351 175.250 176.600 0.002 0.000 0.993 72 K CA -0.953 55.364 56.287 0.051 0.000 0.847 72 K CB 1.847 34.461 32.500 0.191 0.000 1.340 72 K HN 0.188 nan 8.250 nan 0.000 0.446 73 L N 1.530 122.775 121.223 0.037 0.000 2.505 73 L HA 0.299 4.639 4.340 -0.000 0.000 0.266 73 L C -1.396 175.504 176.870 0.050 0.000 0.954 73 L CA 0.069 54.920 54.840 0.019 0.000 0.852 73 L CB 1.838 43.896 42.059 -0.001 0.000 1.282 73 L HN 0.678 nan 8.230 nan 0.000 0.403 74 D N 4.034 124.471 120.400 0.061 0.000 2.837 74 D HA -0.177 4.463 4.640 -0.000 0.000 0.230 74 D C 1.040 177.385 176.300 0.076 0.000 1.152 74 D CA 1.834 55.871 54.000 0.062 0.000 0.736 74 D CB -1.043 39.779 40.800 0.037 0.000 1.084 74 D HN 1.287 nan 8.370 nan 0.000 0.429 75 G N -0.005 108.869 108.800 0.123 0.000 2.225 75 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.267 75 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.267 75 G C 0.242 175.194 174.900 0.086 0.000 1.024 75 G CA 0.743 45.917 45.100 0.122 0.000 0.784 75 G HN 0.636 nan 8.290 nan 0.000 0.507 76 R N -0.230 120.318 120.500 0.080 0.000 2.513 76 R HA 0.699 5.039 4.340 -0.000 0.000 0.301 76 R C 0.652 176.987 176.300 0.059 0.000 0.968 76 R CA 0.024 56.157 56.100 0.056 0.000 0.872 76 R CB 1.049 31.372 30.300 0.040 0.000 1.177 76 R HN 0.693 nan 8.270 nan 0.000 0.444 77 A N 3.439 126.291 122.820 0.055 0.000 2.429 77 A HA 0.497 4.817 4.320 -0.000 0.000 0.242 77 A C -0.218 177.386 177.584 0.033 0.000 1.088 77 A CA 0.226 52.293 52.037 0.050 0.000 0.784 77 A CB 0.440 19.468 19.000 0.046 0.000 1.038 77 A HN 0.854 nan 8.150 nan 0.000 0.501 78 R N -1.504 119.011 120.500 0.026 0.000 2.774 78 R HA 0.443 4.783 4.340 -0.000 0.000 0.279 78 R C 0.606 176.913 176.300 0.012 0.000 1.022 78 R CA -0.182 55.928 56.100 0.017 0.000 0.855 78 R CB 0.917 31.226 30.300 0.015 0.000 1.279 78 R HN 1.012 nan 8.270 nan 0.000 0.485 79 R N -0.458 120.048 120.500 0.010 0.000 1.300 79 R HA -0.223 4.117 4.340 -0.000 0.000 0.029 79 R C -0.141 176.158 176.300 -0.001 0.000 0.959 79 R CA 1.997 58.101 56.100 0.007 0.000 1.961 79 R CB -1.913 28.390 30.300 0.005 0.000 0.177 79 R HN 0.482 nan 8.270 nan 0.000 0.727 80 V N 0.379 120.293 119.914 -0.000 0.000 2.790 80 V HA -0.029 4.091 4.120 -0.000 0.000 0.304 80 V C -1.477 174.611 176.094 -0.010 0.000 1.142 80 V CA 0.221 62.518 62.300 -0.006 0.000 1.282 80 V CB 0.388 32.213 31.823 0.004 0.000 0.877 80 V HN 0.413 nan 8.190 nan 0.000 0.504 81 P HA -0.217 nan 4.420 nan 0.000 0.216 81 P C 1.683 178.975 177.300 -0.012 0.000 1.154 81 P CA 1.965 65.048 63.100 -0.028 0.000 0.865 81 P CB -0.091 31.579 31.700 -0.050 0.000 0.789 82 Q N -0.658 119.138 119.800 -0.006 0.000 2.515 82 Q HA 0.062 4.402 4.340 -0.000 0.000 0.212 82 Q C 0.343 176.347 176.000 0.006 0.000 0.970 82 Q CA 0.518 56.322 55.803 0.001 0.000 0.941 82 Q CB -0.461 28.279 28.738 0.003 0.000 0.998 82 Q HN 0.065 nan 8.270 nan 0.000 0.518 83 A N 0.827 123.651 122.820 0.007 0.000 2.312 83 A HA 0.536 4.856 4.320 -0.000 0.000 0.328 83 A C -0.259 177.331 177.584 0.010 0.000 1.158 83 A CA -0.684 51.360 52.037 0.012 0.000 0.821 83 A CB 1.362 20.371 19.000 0.016 0.000 1.170 83 A HN 0.115 nan 8.150 nan 0.000 0.490 84 V N 3.725 123.646 119.914 0.013 0.000 2.585 84 V HA 0.169 4.289 4.120 -0.000 0.000 0.296 84 V C 0.528 176.630 176.094 0.013 0.000 1.035 84 V CA 0.357 62.664 62.300 0.012 0.000 1.084 84 V CB 0.412 32.242 31.823 0.013 0.000 0.953 84 V HN 1.023 nan 8.190 nan 0.000 0.483 85 K N 1.142 121.549 120.400 0.012 0.000 3.548 85 K HA -0.134 4.186 4.320 -0.000 0.000 0.296 85 K C 0.606 177.214 176.600 0.013 0.000 1.324 85 K CA 1.125 57.420 56.287 0.013 0.000 0.976 85 K CB -1.934 30.575 32.500 0.015 0.000 1.294 85 K HN 1.015 nan 8.250 nan 0.000 0.464 86 G N 1.242 110.047 108.800 0.009 0.000 2.588 86 G HA2 0.395 4.355 3.960 -0.000 0.000 0.281 86 G HA3 0.395 4.355 3.960 -0.000 0.000 0.281 86 G C 0.157 175.057 174.900 0.000 0.000 1.236 86 G CA -0.274 44.829 45.100 0.005 0.000 0.969 86 G HN 0.323 nan 8.290 nan 0.000 0.504 87 R N -1.181 119.314 120.500 -0.008 0.000 2.641 87 R HA 0.426 4.766 4.340 -0.000 0.000 0.269 87 R C 0.051 176.332 176.300 -0.032 0.000 1.074 87 R CA -0.291 55.798 56.100 -0.019 0.000 1.133 87 R CB 0.577 30.857 30.300 -0.033 0.000 1.029 87 R HN 0.279 nan 8.270 nan 0.000 0.488 88 S N 1.010 116.691 115.700 -0.032 0.000 2.474 88 S HA 0.259 4.729 4.470 -0.000 0.000 0.276 88 S C 1.273 175.826 174.600 -0.078 0.000 1.227 88 S CA -0.024 58.156 58.200 -0.033 0.000 1.050 88 S CB 0.900 64.094 63.200 -0.011 0.000 0.939 88 S HN 0.718 nan 8.310 nan 0.000 0.490 89 A N 5.003 127.753 122.820 -0.116 0.000 1.873 89 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 89 A C 0.800 178.116 177.584 -0.446 0.000 1.193 89 A CA 1.353 53.221 52.037 -0.282 0.000 0.629 89 A CB -0.411 18.415 19.000 -0.290 0.000 0.826 89 A HN 0.913 nan 8.150 nan 0.000 0.447 90 H N -0.739 118.322 119.070 -0.015 0.000 2.761 90 H HA 0.370 4.926 4.556 -0.000 0.000 0.263 90 H C -2.617 172.699 175.328 -0.020 0.000 1.292 90 H CA -1.642 54.393 56.048 -0.021 0.000 1.540 90 H CB 0.621 30.373 29.762 -0.017 0.000 1.569 90 H HN 0.473 nan 8.280 nan 0.000 0.510 91 P HA 0.393 nan 4.420 nan 0.000 0.287 91 P C -2.819 174.475 177.300 -0.009 0.000 1.296 91 P CA -1.985 61.129 63.100 0.023 0.000 0.811 91 P CB 1.039 32.739 31.700 0.000 0.000 1.211 92 P HA 0.219 nan 4.420 nan 0.000 0.268 92 P C -0.634 176.540 177.300 -0.211 0.000 1.204 92 P CA 0.367 63.362 63.100 -0.175 0.000 0.768 92 P CB 0.278 31.876 31.700 -0.170 0.000 0.842 93 K N 1.506 121.753 120.400 -0.256 0.000 2.397 93 K HA 0.281 4.601 4.320 -0.000 0.000 0.253 93 K C 0.959 177.439 176.600 -0.200 0.000 0.932 93 K CA -0.579 55.600 56.287 -0.181 0.000 0.795 93 K CB 1.420 33.855 32.500 -0.108 0.000 1.159 93 K HN 0.192 nan 8.250 nan 0.000 0.424 94 T N 1.933 116.404 114.554 -0.139 0.000 2.737 94 T HA -0.158 4.192 4.350 -0.000 0.000 0.269 94 T C 1.061 175.716 174.700 -0.075 0.000 1.040 94 T CA 1.805 63.847 62.100 -0.097 0.000 1.142 94 T CB -0.035 68.805 68.868 -0.047 0.000 0.861 94 T HN 0.560 nan 8.240 nan 0.000 0.456 95 E N 1.129 121.289 120.200 -0.067 0.000 2.160 95 E HA -0.016 4.334 4.350 -0.000 0.000 0.195 95 E C 1.063 177.633 176.600 -0.050 0.000 0.991 95 E CA 0.598 56.968 56.400 -0.049 0.000 0.810 95 E CB -0.143 29.531 29.700 -0.044 0.000 0.742 95 E HN 0.453 nan 8.360 nan 0.000 0.466 96 K N 1.813 122.171 120.400 -0.070 0.000 2.550 96 K HA -0.104 4.216 4.320 -0.000 0.000 0.280 96 K C -0.452 176.124 176.600 -0.041 0.000 0.987 96 K CA 0.115 56.365 56.287 -0.061 0.000 1.048 96 K CB 0.361 32.808 32.500 -0.089 0.000 0.879 96 K HN -0.134 nan 8.250 nan 0.000 0.491 97 D N 3.899 124.284 120.400 -0.026 0.000 2.380 97 D HA 0.102 4.742 4.640 -0.000 0.000 0.230 97 D C -0.188 176.109 176.300 -0.005 0.000 1.154 97 D CA -0.160 53.833 54.000 -0.013 0.000 0.859 97 D CB 0.604 41.398 40.800 -0.009 0.000 1.045 97 D HN 0.484 nan 8.370 nan 0.000 0.495 98 R N 1.708 122.211 120.500 0.005 0.000 2.426 98 R HA 0.148 4.488 4.340 -0.000 0.000 0.263 98 R C 0.625 176.938 176.300 0.021 0.000 0.961 98 R CA -0.338 55.774 56.100 0.019 0.000 1.086 98 R CB 0.226 30.552 30.300 0.043 0.000 1.186 98 R HN 0.351 nan 8.270 nan 0.000 0.537 99 S N 0.028 115.736 115.700 0.014 0.000 2.654 99 S HA 0.554 5.024 4.470 -0.000 0.000 0.283 99 S C -0.123 174.482 174.600 0.009 0.000 1.180 99 S CA -0.786 57.422 58.200 0.013 0.000 1.021 99 S CB 1.324 64.530 63.200 0.010 0.000 1.018 99 S HN 0.093 nan 8.310 nan 0.000 0.532 100 L N 1.559 122.787 121.223 0.009 0.000 2.385 100 L HA 0.542 4.882 4.340 -0.000 0.000 0.273 100 L C -0.843 176.030 176.870 0.005 0.000 0.990 100 L CA -0.823 54.021 54.840 0.006 0.000 0.821 100 L CB 1.911 43.975 42.059 0.007 0.000 1.279 100 L HN 0.631 nan 8.230 nan 0.000 0.412 101 D N 2.099 122.501 120.400 0.003 0.000 2.312 101 D HA 0.707 5.347 4.640 -0.000 0.000 0.248 101 D C -1.080 175.221 176.300 0.002 0.000 1.086 101 D CA 0.034 54.035 54.000 0.002 0.000 0.948 101 D CB 1.792 42.592 40.800 0.001 0.000 1.162 101 D HN 0.125 nan 8.370 nan 0.000 0.446 102 L N 1.948 123.172 121.223 0.001 0.000 2.614 102 L HA 0.310 4.650 4.340 -0.000 0.000 0.264 102 L C -1.577 175.293 176.870 0.000 0.000 0.940 102 L CA -0.654 54.187 54.840 0.001 0.000 0.903 102 L CB 1.589 43.648 42.059 0.001 0.000 1.306 102 L HN 0.208 nan 8.230 nan 0.000 0.410 103 N N 3.453 122.153 118.700 -0.001 0.000 2.411 103 N HA 0.010 4.750 4.740 -0.000 0.000 0.261 103 N C 0.680 176.189 175.510 -0.001 0.000 1.248 103 N CA 0.127 53.176 53.050 -0.001 0.000 0.885 103 N CB 0.630 39.116 38.487 -0.001 0.000 1.062 103 N HN 0.592 nan 8.380 nan 0.000 0.471 104 D N 2.554 122.953 120.400 -0.001 0.000 2.157 104 D HA -0.219 4.421 4.640 -0.000 0.000 0.191 104 D C 1.243 177.541 176.300 -0.003 0.000 1.004 104 D CA 1.538 55.537 54.000 -0.001 0.000 0.854 104 D CB 0.233 41.033 40.800 -0.000 0.000 0.936 104 D HN 0.539 nan 8.370 nan 0.000 0.446 105 K N 0.559 120.957 120.400 -0.003 0.000 2.032 105 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 105 K C 2.189 178.786 176.600 -0.006 0.000 1.048 105 K CA 1.013 57.297 56.287 -0.005 0.000 0.927 105 K CB -0.143 32.355 32.500 -0.004 0.000 0.712 105 K HN 0.157 nan 8.250 nan 0.000 0.441 106 E N 0.407 120.604 120.200 -0.005 0.000 2.153 106 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 106 E C 2.153 178.749 176.600 -0.006 0.000 0.988 106 E CA 0.855 57.252 56.400 -0.005 0.000 0.811 106 E CB 0.156 29.854 29.700 -0.004 0.000 0.746 106 E HN 0.160 nan 8.360 nan 0.000 0.466 107 R N 0.268 120.765 120.500 -0.005 0.000 2.062 107 R HA -0.111 4.229 4.340 -0.000 0.000 0.226 107 R C 2.233 178.527 176.300 -0.009 0.000 1.125 107 R CA 1.363 57.459 56.100 -0.006 0.000 0.966 107 R CB 0.034 30.332 30.300 -0.003 0.000 0.861 107 R HN 0.176 nan 8.270 nan 0.000 0.433 108 Q N 0.417 120.211 119.800 -0.009 0.000 2.135 108 Q HA -0.193 4.147 4.340 -0.000 0.000 0.204 108 Q C 2.086 178.074 176.000 -0.020 0.000 0.981 108 Q CA 1.305 57.100 55.803 -0.013 0.000 0.856 108 Q CB -0.177 28.555 28.738 -0.011 0.000 0.902 108 Q HN 0.225 nan 8.270 nan 0.000 0.425 109 L N 0.776 121.989 121.223 -0.017 0.000 2.046 109 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 109 L C 2.116 178.971 176.870 -0.025 0.000 1.077 109 L CA 2.122 56.949 54.840 -0.021 0.000 0.747 109 L CB -0.912 41.138 42.059 -0.015 0.000 0.896 109 L HN 0.130 nan 8.230 nan 0.000 0.432 110 A N -1.538 121.270 122.820 -0.020 0.000 2.015 110 A HA -0.074 4.246 4.320 -0.000 0.000 0.219 110 A C 2.242 179.810 177.584 -0.027 0.000 1.163 110 A CA 1.548 53.574 52.037 -0.019 0.000 0.646 110 A CB -0.804 18.189 19.000 -0.012 0.000 0.806 110 A HN 0.308 nan 8.150 nan 0.000 0.448 111 V N -0.168 119.729 119.914 -0.029 0.000 2.323 111 V HA -0.233 3.887 4.120 -0.000 0.000 0.244 111 V C 2.619 178.674 176.094 -0.065 0.000 1.041 111 V CA 2.179 64.457 62.300 -0.036 0.000 1.025 111 V CB -0.745 31.061 31.823 -0.027 0.000 0.656 111 V HN 0.535 nan 8.190 nan 0.000 0.451 112 R N -0.134 120.324 120.500 -0.072 0.000 2.073 112 R HA -0.140 4.200 4.340 -0.000 0.000 0.234 112 R C 2.689 178.917 176.300 -0.120 0.000 1.134 112 R CA 1.669 57.703 56.100 -0.111 0.000 0.952 112 R CB -0.704 29.547 30.300 -0.082 0.000 0.850 112 R HN 0.418 nan 8.270 nan 0.000 0.433 113 S N 0.233 115.889 115.700 -0.074 0.000 2.370 113 S HA -0.163 4.307 4.470 -0.000 0.000 0.226 113 S C 2.015 176.580 174.600 -0.058 0.000 1.033 113 S CA 1.297 59.463 58.200 -0.057 0.000 1.011 113 S CB -0.193 62.988 63.200 -0.032 0.000 0.852 113 S HN 0.467 nan 8.310 nan 0.000 0.457 114 A N 1.147 123.936 122.820 -0.052 0.000 1.933 114 A HA 0.018 4.338 4.320 -0.000 0.000 0.218 114 A C 2.058 179.610 177.584 -0.053 0.000 1.175 114 A CA 1.274 53.290 52.037 -0.035 0.000 0.628 114 A CB -0.739 18.247 19.000 -0.023 0.000 0.814 114 A HN 0.496 nan 8.150 nan 0.000 0.444 115 L N -0.203 120.944 121.223 -0.126 0.000 1.989 115 L HA -0.155 4.185 4.340 -0.000 0.000 0.211 115 L C 2.945 179.639 176.870 -0.295 0.000 1.071 115 L CA 2.125 56.812 54.840 -0.256 0.000 0.749 115 L CB -1.316 40.451 42.059 -0.487 0.000 0.890 115 L HN 0.407 nan 8.230 nan 0.000 0.431 116 A N -0.889 121.775 122.820 -0.261 0.000 1.908 116 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 116 A C 2.389 179.995 177.584 0.036 0.000 1.181 116 A CA 1.929 53.913 52.037 -0.089 0.000 0.627 116 A CB -1.009 17.953 19.000 -0.064 0.000 0.818 116 A HN 0.478 nan 8.150 nan 0.000 0.445 117 A N -1.217 121.611 122.820 0.014 0.000 2.131 117 A HA -0.067 4.253 4.320 -0.000 0.000 0.220 117 A C 2.130 179.755 177.584 0.069 0.000 1.158 117 A CA 2.078 54.139 52.037 0.040 0.000 0.665 117 A CB -1.079 17.937 19.000 0.027 0.000 0.795 117 A HN 0.437 nan 8.150 nan 0.000 0.460 118 T N -0.202 114.415 114.554 0.104 0.000 2.995 118 T HA 0.122 4.472 4.350 -0.000 0.000 0.269 118 T C 1.605 176.401 174.700 0.160 0.000 1.091 118 T CA 1.130 63.321 62.100 0.152 0.000 1.128 118 T CB -0.154 68.894 68.868 0.299 0.000 0.891 118 T HN 0.543 nan 8.240 nan 0.000 0.492 119 A N 1.047 123.991 122.820 0.207 0.000 2.411 119 A HA 0.203 4.523 4.320 -0.000 0.000 0.251 119 A C 0.486 178.111 177.584 0.068 0.000 1.317 119 A CA -0.217 51.894 52.037 0.124 0.000 0.904 119 A CB 0.054 19.157 19.000 0.171 0.000 0.993 119 A HN 0.226 nan 8.150 nan 0.000 0.504 120 D N 0.261 120.700 120.400 0.065 0.000 2.438 120 D HA 0.506 5.146 4.640 -0.000 0.000 0.257 120 D C 1.168 177.514 176.300 0.077 0.000 1.148 120 D CA 0.348 54.385 54.000 0.062 0.000 0.902 120 D CB 1.084 41.921 40.800 0.062 0.000 1.062 120 D HN 0.096 nan 8.370 nan 0.000 0.518 121 A N 3.690 126.565 122.820 0.091 0.000 1.971 121 A HA -0.249 4.071 4.320 -0.000 0.000 0.222 121 A C 1.690 179.398 177.584 0.207 0.000 1.182 121 A CA 1.595 53.739 52.037 0.178 0.000 0.649 121 A CB -0.087 19.027 19.000 0.190 0.000 0.818 121 A HN 0.547 nan 8.150 nan 0.000 0.458 122 D N -0.223 120.252 120.400 0.124 0.000 2.084 122 D HA -0.093 4.547 4.640 -0.000 0.000 0.196 122 D C 2.057 178.423 176.300 0.110 0.000 0.985 122 D CA 1.096 55.157 54.000 0.101 0.000 0.826 122 D CB -0.416 40.422 40.800 0.063 0.000 0.978 122 D HN 0.453 nan 8.370 nan 0.000 0.456 123 L N 0.905 122.184 121.223 0.094 0.000 1.990 123 L HA -0.210 4.130 4.340 -0.000 0.000 0.213 123 L C 2.660 179.605 176.870 0.124 0.000 1.072 123 L CA 0.973 55.865 54.840 0.088 0.000 0.755 123 L CB -0.454 41.647 42.059 0.070 0.000 0.889 123 L HN -0.054 nan 8.230 nan 0.000 0.432 124 V N -0.179 119.822 119.914 0.144 0.000 2.469 124 V HA -0.329 3.791 4.120 -0.000 0.000 0.251 124 V C 2.629 178.927 176.094 0.340 0.000 1.064 124 V CA 1.824 64.236 62.300 0.186 0.000 1.066 124 V CB -0.984 30.857 31.823 0.030 0.000 0.667 124 V HN 0.529 nan 8.190 nan 0.000 0.461 125 A N -0.217 122.804 122.820 0.335 0.000 1.897 125 A HA -0.183 4.137 4.320 -0.000 0.000 0.215 125 A C 2.035 179.707 177.584 0.148 0.000 1.181 125 A CA 1.652 53.850 52.037 0.269 0.000 0.620 125 A CB -0.518 18.554 19.000 0.120 0.000 0.821 125 A HN 0.521 nan 8.150 nan 0.000 0.443 126 D N -0.472 119.995 120.400 0.111 0.000 2.117 126 D HA -0.174 4.466 4.640 -0.000 0.000 0.197 126 D C 2.005 178.339 176.300 0.057 0.000 0.987 126 D CA 1.358 55.397 54.000 0.065 0.000 0.829 126 D CB -0.402 40.430 40.800 0.054 0.000 0.961 126 D HN 0.488 nan 8.370 nan 0.000 0.460 127 R N -0.073 120.477 120.500 0.085 0.000 2.170 127 R HA -0.160 4.180 4.340 -0.000 0.000 0.242 127 R C 1.297 177.577 176.300 -0.033 0.000 1.145 127 R CA 1.792 57.923 56.100 0.051 0.000 0.984 127 R CB 0.029 30.403 30.300 0.123 0.000 0.869 127 R HN 0.345 nan 8.270 nan 0.000 0.455 128 G N -1.816 106.981 108.800 -0.005 0.000 2.421 128 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.188 128 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.188 128 G C -0.547 174.320 174.900 -0.056 0.000 1.001 128 G CA -0.034 45.024 45.100 -0.070 0.000 0.693 128 G HN 0.492 nan 8.290 nan 0.000 0.479 129 H N 1.854 120.994 119.070 0.117 0.000 2.928 129 H HA 0.435 4.991 4.556 -0.000 0.000 0.338 129 H C 0.008 175.501 175.328 0.275 0.000 1.047 129 H CA 0.525 56.676 56.048 0.171 0.000 1.435 129 H CB 0.688 30.540 29.762 0.150 0.000 1.428 129 H HN 0.076 nan 8.280 nan 0.000 0.590 130 E N 3.867 124.267 120.200 0.333 0.000 2.174 130 E HA 0.295 4.645 4.350 -0.000 0.000 0.282 130 E C -0.727 176.076 176.600 0.338 0.000 0.992 130 E CA -0.383 56.137 56.400 0.199 0.000 0.803 130 E CB 0.929 30.680 29.700 0.084 0.000 1.090 130 E HN 0.529 nan 8.360 nan 0.000 0.396 131 F N -0.846 119.114 119.950 0.017 0.000 2.769 131 F HA 0.367 4.894 4.527 -0.000 0.000 0.313 131 F C -1.092 174.707 175.800 -0.002 0.000 1.146 131 F CA -1.014 56.986 58.000 -0.001 0.000 0.934 131 F CB 1.296 40.283 39.000 -0.021 0.000 1.283 131 F HN 0.008 nan 8.300 nan 0.000 0.443 132 D N 2.414 122.829 120.400 0.025 0.000 2.634 132 D HA 0.249 4.889 4.640 -0.000 0.000 0.318 132 D C -0.809 175.531 176.300 0.067 0.000 1.226 132 D CA -0.050 53.920 54.000 -0.050 0.000 0.899 132 D CB 1.229 42.016 40.800 -0.023 0.000 1.025 132 D HN 0.617 nan 8.370 nan 0.000 0.501 133 R N 0.416 121.030 120.500 0.190 0.000 2.808 133 R HA 0.267 4.607 4.340 -0.000 0.000 0.272 133 R C -0.392 176.030 176.300 0.203 0.000 0.995 133 R CA -0.488 55.733 56.100 0.202 0.000 0.917 133 R CB 2.065 32.502 30.300 0.227 0.000 1.217 133 R HN -0.160 nan 8.270 nan 0.000 0.471 134 D N 0.588 121.064 120.400 0.127 0.000 2.525 134 D HA 0.036 4.676 4.640 -0.000 0.000 0.248 134 D C -0.417 175.940 176.300 0.095 0.000 1.000 134 D CA 0.671 54.734 54.000 0.106 0.000 0.923 134 D CB 0.605 41.444 40.800 0.064 0.000 1.101 134 D HN 0.469 nan 8.370 nan 0.000 0.493 135 E N 0.637 120.878 120.200 0.068 0.000 2.349 135 E HA 0.483 4.833 4.350 -0.000 0.000 0.265 135 E C -0.649 175.947 176.600 -0.008 0.000 1.064 135 E CA -0.322 56.097 56.400 0.032 0.000 0.886 135 E CB 2.590 32.316 29.700 0.043 0.000 1.036 135 E HN -0.252 nan 8.360 nan 0.000 0.413 136 V N 2.709 122.598 119.914 -0.042 0.000 3.036 136 V HA 0.243 4.363 4.120 -0.000 0.000 0.280 136 V C -2.472 173.573 176.094 -0.081 0.000 1.497 136 V CA -1.494 60.750 62.300 -0.094 0.000 0.982 136 V CB 2.439 34.182 31.823 -0.133 0.000 1.171 136 V HN 0.629 nan 8.190 nan 0.000 0.444 137 P HA 0.221 nan 4.420 nan 0.000 0.273 137 P C -0.579 176.673 177.300 -0.081 0.000 1.250 137 P CA -0.002 63.074 63.100 -0.039 0.000 0.793 137 P CB 0.914 32.736 31.700 0.202 0.000 1.011 138 V N 1.662 121.512 119.914 -0.108 0.000 2.405 138 V HA 0.082 4.202 4.120 -0.000 0.000 0.264 138 V C 0.742 176.800 176.094 -0.061 0.000 1.048 138 V CA -0.228 61.981 62.300 -0.153 0.000 0.966 138 V CB 0.728 32.391 31.823 -0.268 0.000 1.015 138 V HN 0.230 nan 8.190 nan 0.000 0.477 139 V N 6.161 126.072 119.914 -0.005 0.000 2.617 139 V HA 0.622 4.742 4.120 -0.000 0.000 0.298 139 V C 0.041 176.182 176.094 0.078 0.000 1.048 139 V CA -0.299 62.025 62.300 0.041 0.000 0.964 139 V CB 1.931 33.760 31.823 0.010 0.000 1.004 139 V HN 0.624 nan 8.190 nan 0.000 0.466 140 V N 2.137 122.080 119.914 0.049 0.000 3.049 140 V HA 0.467 4.587 4.120 -0.000 0.000 0.309 140 V C 0.001 176.146 176.094 0.086 0.000 1.148 140 V CA -0.789 61.547 62.300 0.061 0.000 0.990 140 V CB 2.624 34.411 31.823 -0.061 0.000 1.039 140 V HN 0.987 nan 8.190 nan 0.000 0.430 141 S N 0.435 116.197 115.700 0.105 0.000 2.573 141 S HA 0.060 4.530 4.470 -0.000 0.000 0.277 141 S C 0.495 175.181 174.600 0.143 0.000 1.346 141 S CA -0.191 58.070 58.200 0.103 0.000 1.034 141 S CB 0.420 63.674 63.200 0.090 0.000 0.879 141 S HN 0.731 nan 8.310 nan 0.000 0.528 142 D N 0.809 121.281 120.400 0.120 0.000 2.403 142 D HA -0.035 4.605 4.640 -0.000 0.000 0.227 142 D C 0.642 177.024 176.300 0.137 0.000 0.995 142 D CA 0.656 54.737 54.000 0.135 0.000 0.928 142 D CB -0.330 40.526 40.800 0.093 0.000 0.887 142 D HN 0.577 nan 8.370 nan 0.000 0.529 143 D N -0.465 120.014 120.400 0.132 0.000 2.348 143 D HA -0.108 4.532 4.640 -0.000 0.000 0.216 143 D C 1.569 177.950 176.300 0.135 0.000 0.970 143 D CA 0.058 54.121 54.000 0.105 0.000 0.889 143 D CB -0.240 40.613 40.800 0.089 0.000 0.912 143 D HN 0.227 nan 8.370 nan 0.000 0.524 144 F N 2.019 121.996 119.950 0.046 0.000 2.134 144 F HA -0.116 4.411 4.527 -0.000 0.000 0.299 144 F C 1.909 177.727 175.800 0.029 0.000 1.097 144 F CA 1.230 59.259 58.000 0.048 0.000 1.264 144 F CB 0.004 39.051 39.000 0.079 0.000 1.001 144 F HN -0.124 nan 8.300 nan 0.000 0.479 145 E N -0.173 120.027 120.200 0.001 0.000 2.396 145 E HA -0.202 4.148 4.350 -0.000 0.000 0.200 145 E C 1.126 177.633 176.600 -0.156 0.000 1.023 145 E CA 1.113 57.444 56.400 -0.115 0.000 0.857 145 E CB -0.244 29.465 29.700 0.016 0.000 0.775 145 E HN 0.575 nan 8.360 nan 0.000 0.525 146 D N 0.019 120.348 120.400 -0.118 0.000 2.354 146 D HA 0.053 4.693 4.640 -0.000 0.000 0.209 146 D C 0.874 177.095 176.300 -0.131 0.000 1.015 146 D CA 0.078 54.020 54.000 -0.097 0.000 0.867 146 D CB 0.413 41.188 40.800 -0.042 0.000 0.933 146 D HN 0.126 nan 8.370 nan 0.000 0.520 147 L N 0.543 121.641 121.223 -0.207 0.000 2.492 147 L HA -0.034 4.306 4.340 -0.000 0.000 0.280 147 L C 1.499 178.256 176.870 -0.188 0.000 1.240 147 L CA -0.050 54.672 54.840 -0.195 0.000 0.831 147 L CB 0.908 42.798 42.059 -0.282 0.000 1.100 147 L HN -0.179 nan 8.230 nan 0.000 0.505 148 V N -1.318 118.515 119.914 -0.135 0.000 3.229 148 V HA 0.103 4.223 4.120 -0.000 0.000 0.239 148 V C 0.267 176.300 176.094 -0.101 0.000 1.390 148 V CA 0.204 62.435 62.300 -0.114 0.000 1.231 148 V CB 0.582 32.358 31.823 -0.078 0.000 1.025 148 V HN 0.574 nan 8.190 nan 0.000 0.461 149 K N 0.988 121.338 120.400 -0.083 0.000 2.143 149 K HA 0.418 4.738 4.320 -0.000 0.000 0.272 149 K C 0.979 177.537 176.600 -0.071 0.000 1.001 149 K CA -0.089 56.158 56.287 -0.065 0.000 0.915 149 K CB 1.525 33.999 32.500 -0.043 0.000 1.047 149 K HN 0.068 nan 8.250 nan 0.000 0.458 150 T N 1.986 116.502 114.554 -0.062 0.000 2.708 150 T HA -0.139 4.211 4.350 -0.000 0.000 0.266 150 T C 1.664 176.350 174.700 -0.024 0.000 1.037 150 T CA 1.222 63.288 62.100 -0.057 0.000 1.146 150 T CB 0.078 68.920 68.868 -0.043 0.000 0.865 150 T HN 0.444 nan 8.240 nan 0.000 0.435 151 Q N 0.968 120.757 119.800 -0.018 0.000 2.156 151 Q HA -0.221 4.119 4.340 -0.000 0.000 0.211 151 Q C 2.245 178.241 176.000 -0.007 0.000 0.995 151 Q CA 1.627 57.423 55.803 -0.011 0.000 0.877 151 Q CB -0.344 28.386 28.738 -0.015 0.000 0.920 151 Q HN 0.673 nan 8.270 nan 0.000 0.416 152 E N -0.179 120.016 120.200 -0.007 0.000 2.077 152 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 152 E C 2.090 178.717 176.600 0.045 0.000 0.989 152 E CA 1.132 57.538 56.400 0.010 0.000 0.800 152 E CB 0.069 29.769 29.700 -0.001 0.000 0.746 152 E HN 0.114 nan 8.360 nan 0.000 0.452 153 V N 0.877 120.820 119.914 0.050 0.000 2.720 153 V HA -0.195 3.925 4.120 -0.000 0.000 0.256 153 V C 2.181 178.358 176.094 0.138 0.000 1.082 153 V CA 0.999 63.383 62.300 0.140 0.000 1.101 153 V CB -0.266 31.615 31.823 0.097 0.000 0.693 153 V HN 0.129 nan 8.190 nan 0.000 0.479 154 V N -0.331 119.625 119.914 0.069 0.000 2.323 154 V HA -0.201 3.919 4.120 -0.000 0.000 0.244 154 V C 2.543 178.614 176.094 -0.039 0.000 1.041 154 V CA 2.196 64.511 62.300 0.024 0.000 1.025 154 V CB -0.551 31.241 31.823 -0.052 0.000 0.656 154 V HN 0.558 nan 8.190 nan 0.000 0.451 155 S N 0.353 116.038 115.700 -0.026 0.000 2.359 155 S HA -0.242 4.228 4.470 -0.000 0.000 0.222 155 S C 1.952 176.561 174.600 0.016 0.000 1.038 155 S CA 2.010 60.195 58.200 -0.024 0.000 1.051 155 S CB -0.610 62.587 63.200 -0.004 0.000 0.944 155 S HN 0.429 nan 8.310 nan 0.000 0.433 156 L N 1.855 123.114 121.223 0.061 0.000 2.051 156 L HA -0.119 4.221 4.340 -0.000 0.000 0.214 156 L C 1.940 178.850 176.870 0.066 0.000 1.076 156 L CA 1.708 56.599 54.840 0.084 0.000 0.758 156 L CB -0.787 41.361 42.059 0.148 0.000 0.890 156 L HN 0.328 nan 8.230 nan 0.000 0.433 157 L N -1.076 120.204 121.223 0.095 0.000 2.109 157 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 157 L C 2.461 179.381 176.870 0.084 0.000 1.086 157 L CA 1.162 56.065 54.840 0.105 0.000 0.760 157 L CB -0.521 41.669 42.059 0.219 0.000 0.910 157 L HN 0.349 nan 8.230 nan 0.000 0.437 158 E N 0.280 120.503 120.200 0.039 0.000 2.150 158 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 158 E C 2.253 178.868 176.600 0.026 0.000 0.985 158 E CA 1.025 57.435 56.400 0.018 0.000 0.814 158 E CB -0.083 29.565 29.700 -0.086 0.000 0.752 158 E HN 0.487 nan 8.360 nan 0.000 0.466 159 A N 0.897 123.729 122.820 0.021 0.000 1.968 159 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 159 A C 1.961 179.553 177.584 0.013 0.000 1.169 159 A CA 0.680 52.734 52.037 0.028 0.000 0.638 159 A CB -0.211 18.814 19.000 0.042 0.000 0.812 159 A HN 0.125 nan 8.150 nan 0.000 0.446 160 L N -0.322 120.888 121.223 -0.021 0.000 2.612 160 L HA 0.065 4.405 4.340 -0.000 0.000 0.230 160 L C -0.312 176.523 176.870 -0.058 0.000 1.140 160 L CA -0.008 54.766 54.840 -0.110 0.000 0.896 160 L CB -0.280 41.660 42.059 -0.199 0.000 1.065 160 L HN 0.289 nan 8.230 nan 0.000 0.447 161 D N -0.549 119.858 120.400 0.013 0.000 2.772 161 D HA -0.160 4.480 4.640 -0.000 0.000 0.233 161 D C 0.762 177.117 176.300 0.091 0.000 1.143 161 D CA 0.652 54.684 54.000 0.053 0.000 0.700 161 D CB -1.230 39.598 40.800 0.046 0.000 1.076 161 D HN 0.172 nan 8.370 nan 0.000 0.430 162 V N -0.791 119.174 119.914 0.085 0.000 3.432 162 V HA -0.016 4.104 4.120 -0.000 0.000 0.298 162 V C 1.717 177.886 176.094 0.124 0.000 1.464 162 V CA 0.243 62.599 62.300 0.092 0.000 1.046 162 V CB 0.496 32.305 31.823 -0.023 0.000 0.887 162 V HN 0.275 nan 8.190 nan 0.000 0.441 163 H N 2.193 121.294 119.070 0.052 0.000 2.422 163 H HA -0.115 4.441 4.556 -0.000 0.000 0.298 163 H C 2.163 177.533 175.328 0.071 0.000 1.098 163 H CA 1.804 57.891 56.048 0.064 0.000 1.315 163 H CB 0.058 29.854 29.762 0.056 0.000 1.382 163 H HN 0.373 nan 8.280 nan 0.000 0.523 164 A N 0.270 123.125 122.820 0.059 0.000 2.009 164 A HA -0.302 4.018 4.320 -0.000 0.000 0.222 164 A C 2.192 179.760 177.584 -0.027 0.000 1.175 164 A CA 2.222 54.262 52.037 0.005 0.000 0.651 164 A CB -0.785 18.249 19.000 0.057 0.000 0.815 164 A HN 0.632 nan 8.150 nan 0.000 0.459 165 D N -0.425 119.986 120.400 0.019 0.000 2.144 165 D HA -0.081 4.559 4.640 -0.000 0.000 0.200 165 D C 1.699 177.990 176.300 -0.015 0.000 0.978 165 D CA 1.166 55.199 54.000 0.056 0.000 0.833 165 D CB -0.204 40.667 40.800 0.119 0.000 0.961 165 D HN 0.520 nan 8.370 nan 0.000 0.470 166 I N 0.362 120.863 120.570 -0.115 0.000 2.394 166 I HA -0.182 3.988 4.170 -0.000 0.000 0.251 166 I C 1.510 177.521 176.117 -0.176 0.000 1.136 166 I CA 0.771 61.985 61.300 -0.143 0.000 1.425 166 I CB -0.142 37.732 38.000 -0.210 0.000 1.079 166 I HN -0.025 nan 8.210 nan 0.000 0.425 167 D N 0.580 120.833 120.400 -0.245 0.000 2.178 167 D HA -0.164 4.476 4.640 -0.000 0.000 0.202 167 D C 2.172 178.439 176.300 -0.055 0.000 0.974 167 D CA 0.857 54.778 54.000 -0.132 0.000 0.841 167 D CB -0.161 40.584 40.800 -0.091 0.000 0.953 167 D HN 0.245 nan 8.370 nan 0.000 0.478 168 R N 0.654 121.129 120.500 -0.042 0.000 2.070 168 R HA -0.046 4.294 4.340 -0.000 0.000 0.233 168 R C 1.825 178.117 176.300 -0.012 0.000 1.137 168 R CA 1.472 57.562 56.100 -0.016 0.000 0.945 168 R CB -0.167 30.133 30.300 -0.001 0.000 0.845 168 R HN 0.049 nan 8.270 nan 0.000 0.430 169 A N 0.310 123.124 122.820 -0.009 0.000 2.239 169 A HA -0.070 4.250 4.320 -0.000 0.000 0.209 169 A C 0.622 178.206 177.584 -0.000 0.000 1.171 169 A CA 0.729 52.767 52.037 0.001 0.000 0.768 169 A CB -0.133 18.878 19.000 0.017 0.000 0.790 169 A HN 0.340 nan 8.150 nan 0.000 0.478 170 D N 0.949 121.344 120.400 -0.009 0.000 3.060 170 D HA 0.201 4.841 4.640 -0.000 0.000 0.245 170 D C -0.520 175.782 176.300 0.004 0.000 1.274 170 D CA 0.162 54.160 54.000 -0.003 0.000 0.864 170 D CB -0.413 40.384 40.800 -0.005 0.000 1.073 170 D HN 0.521 nan 8.370 nan 0.000 0.473 171 E N -0.193 120.012 120.200 0.009 0.000 2.313 171 E HA 0.188 4.538 4.350 -0.000 0.000 0.280 171 E C -0.686 175.934 176.600 0.034 0.000 0.898 171 E CA -0.680 55.732 56.400 0.019 0.000 0.803 171 E CB 1.393 31.103 29.700 0.017 0.000 1.286 171 E HN 0.143 nan 8.360 nan 0.000 0.401 172 T N 0.122 114.708 114.554 0.054 0.000 2.882 172 T HA 0.385 4.735 4.350 -0.000 0.000 0.287 172 T C -0.051 174.731 174.700 0.137 0.000 0.992 172 T CA -0.875 61.289 62.100 0.107 0.000 1.076 172 T CB 1.667 70.619 68.868 0.140 0.000 0.961 172 T HN 0.288 nan 8.240 nan 0.000 0.490 173 K N 2.841 123.319 120.400 0.131 0.000 2.185 173 K HA 0.448 4.768 4.320 -0.000 0.000 0.269 173 K C -0.822 175.807 176.600 0.048 0.000 0.987 173 K CA -0.858 55.474 56.287 0.074 0.000 0.865 173 K CB 0.789 33.311 32.500 0.037 0.000 1.090 173 K HN 0.695 nan 8.250 nan 0.000 0.450 174 I N 5.639 126.189 120.570 -0.032 0.000 2.282 174 I HA 0.107 4.277 4.170 -0.000 0.000 0.290 174 I C 0.068 176.106 176.117 -0.133 0.000 1.090 174 I CA -0.544 60.640 61.300 -0.193 0.000 1.231 174 I CB 0.835 38.708 38.000 -0.212 0.000 1.434 174 I HN 0.555 nan 8.210 nan 0.000 0.487 175 K N 4.276 124.599 120.400 -0.128 0.000 2.559 175 K HA 0.113 4.433 4.320 -0.000 0.000 0.279 175 K C 0.296 176.851 176.600 -0.075 0.000 0.967 175 K CA -0.106 56.132 56.287 -0.082 0.000 1.000 175 K CB 0.444 32.901 32.500 -0.071 0.000 0.890 175 K HN 0.654 nan 8.250 nan 0.000 0.501 176 A N 2.050 124.840 122.820 -0.050 0.000 2.320 176 A HA 0.623 4.943 4.320 -0.000 0.000 0.287 176 A C 0.417 177.977 177.584 -0.040 0.000 1.181 176 A CA 0.424 52.435 52.037 -0.043 0.000 0.831 176 A CB 0.354 19.336 19.000 -0.031 0.000 1.102 176 A HN 0.829 nan 8.150 nan 0.000 0.513 177 G N 1.100 109.875 108.800 -0.041 0.000 2.497 177 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.686 177 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.686 177 G C 0.060 174.935 174.900 -0.042 0.000 1.288 177 G CA -0.176 44.902 45.100 -0.036 0.000 0.899 177 G HN 0.708 nan 8.290 nan 0.000 0.608 178 Q N -0.110 119.669 119.800 -0.035 0.000 2.541 178 Q HA 0.028 4.368 4.340 -0.000 0.000 0.215 178 Q C 2.566 178.543 176.000 -0.039 0.000 0.977 178 Q CA 1.070 56.852 55.803 -0.036 0.000 0.934 178 Q CB -0.118 28.602 28.738 -0.029 0.000 0.988 178 Q HN 0.975 nan 8.270 nan 0.000 0.521 179 G N 0.677 109.453 108.800 -0.041 0.000 2.475 179 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.220 179 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.220 179 G C 1.381 176.256 174.900 -0.041 0.000 1.125 179 G CA 1.094 46.170 45.100 -0.040 0.000 0.755 179 G HN 0.399 nan 8.290 nan 0.000 0.565 180 S N 1.076 116.743 115.700 -0.054 0.000 2.372 180 S HA -0.117 4.353 4.470 -0.000 0.000 0.227 180 S C 2.656 177.231 174.600 -0.041 0.000 1.044 180 S CA 1.930 60.091 58.200 -0.065 0.000 1.050 180 S CB -0.529 62.621 63.200 -0.082 0.000 0.901 180 S HN 0.680 nan 8.310 nan 0.000 0.447 181 A N 0.860 123.659 122.820 -0.034 0.000 2.178 181 A HA 0.059 4.378 4.320 -0.000 0.000 0.218 181 A C 2.038 179.611 177.584 -0.019 0.000 1.157 181 A CA 0.930 52.953 52.037 -0.024 0.000 0.689 181 A CB -0.337 18.649 19.000 -0.022 0.000 0.787 181 A HN 0.674 nan 8.150 nan 0.000 0.465 182 R N -1.669 118.818 120.500 -0.022 0.000 2.468 182 R HA 0.302 4.642 4.340 -0.000 0.000 0.280 182 R C 1.001 177.296 176.300 -0.008 0.000 0.963 182 R CA 0.468 56.557 56.100 -0.018 0.000 1.083 182 R CB 0.261 30.544 30.300 -0.030 0.000 1.200 182 R HN 0.579 nan 8.270 nan 0.000 0.541 183 G N 1.917 110.716 108.800 -0.001 0.000 2.159 183 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.227 183 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.227 183 G C 0.323 175.240 174.900 0.028 0.000 0.986 183 G CA -0.406 44.705 45.100 0.018 0.000 0.651 183 G HN 0.313 nan 8.290 nan 0.000 0.523 184 R N 0.230 120.734 120.500 0.007 0.000 3.335 184 R HA 0.362 4.702 4.340 -0.000 0.000 0.337 184 R C 1.533 177.821 176.300 -0.020 0.000 1.283 184 R CA -0.022 56.084 56.100 0.010 0.000 1.246 184 R CB 0.479 30.776 30.300 -0.006 0.000 1.464 184 R HN 0.299 nan 8.270 nan 0.000 0.607 185 K N 0.402 120.780 120.400 -0.036 0.000 2.062 185 K HA -0.041 4.279 4.320 -0.000 0.000 0.205 185 K C -0.132 176.274 176.600 -0.324 0.000 1.051 185 K CA 1.297 57.452 56.287 -0.219 0.000 0.941 185 K CB 0.220 32.519 32.500 -0.334 0.000 0.719 185 K HN 0.120 nan 8.250 nan 0.000 0.440 186 Y N -0.126 120.171 120.300 -0.005 0.000 2.519 186 Y HA 0.341 4.891 4.550 -0.000 0.000 0.324 186 Y C -0.072 175.826 175.900 -0.004 0.000 1.214 186 Y CA -0.844 57.253 58.100 -0.004 0.000 1.260 186 Y CB 1.226 39.685 38.460 -0.002 0.000 1.311 186 Y HN 0.034 nan 8.280 nan 0.000 0.505 187 R N 0.638 121.250 120.500 0.186 0.000 2.644 187 R HA 0.591 4.931 4.340 -0.000 0.000 0.257 187 R C -2.048 174.301 176.300 0.082 0.000 1.082 187 R CA -0.999 55.158 56.100 0.095 0.000 0.927 187 R CB 1.363 31.692 30.300 0.049 0.000 1.258 187 R HN 0.830 nan 8.270 nan 0.000 0.459 188 R N 1.811 122.343 120.500 0.052 0.000 2.740 188 R HA 0.683 5.023 4.340 -0.000 0.000 0.273 188 R C -2.656 173.656 176.300 0.020 0.000 0.998 188 R CA -2.056 54.066 56.100 0.037 0.000 0.900 188 R CB 1.694 32.013 30.300 0.033 0.000 1.223 188 R HN 0.514 nan 8.270 nan 0.000 0.466 189 P HA 0.087 nan 4.420 nan 0.000 0.269 189 P C -0.967 176.335 177.300 0.003 0.000 1.217 189 P CA -0.223 62.871 63.100 -0.010 0.000 0.783 189 P CB 0.630 32.315 31.700 -0.025 0.000 0.898 190 A N 1.432 124.249 122.820 -0.004 0.000 2.301 190 A HA 0.519 4.839 4.320 -0.000 0.000 0.298 190 A C 0.880 178.515 177.584 0.085 0.000 1.185 190 A CA 0.083 52.144 52.037 0.040 0.000 0.830 190 A CB 0.117 19.144 19.000 0.046 0.000 1.112 190 A HN 0.587 nan 8.150 nan 0.000 0.508 191 S N 3.216 118.990 115.700 0.123 0.000 4.213 191 S HA 0.564 5.034 4.470 -0.000 0.000 0.198 191 S C 0.353 175.030 174.600 0.128 0.000 0.970 191 S CA -0.328 57.978 58.200 0.177 0.000 1.707 191 S CB -0.616 62.648 63.200 0.106 0.000 0.685 191 S HN 0.562 nan 8.310 nan 0.000 0.736 192 I N 2.111 122.690 120.570 0.014 0.000 2.519 192 I HA 0.389 4.559 4.170 -0.000 0.000 0.287 192 I C -0.655 175.369 176.117 -0.155 0.000 1.047 192 I CA -0.619 60.558 61.300 -0.204 0.000 1.381 192 I CB 1.228 38.989 38.000 -0.398 0.000 1.417 192 I HN 0.447 nan 8.210 nan 0.000 0.540 193 L N 6.701 127.742 121.223 -0.303 0.000 2.305 193 L HA 0.522 4.862 4.340 -0.000 0.000 0.284 193 L C -1.389 175.275 176.870 -0.343 0.000 1.013 193 L CA 0.175 54.912 54.840 -0.171 0.000 0.819 193 L CB 0.712 42.666 42.059 -0.175 0.000 1.227 193 L HN 0.227 nan 8.230 nan 0.000 0.417 194 F N 5.207 125.093 119.950 -0.106 0.000 2.361 194 F HA 0.480 5.007 4.527 -0.000 0.000 0.364 194 F C 0.017 175.754 175.800 -0.105 0.000 1.120 194 F CA -0.653 57.290 58.000 -0.094 0.000 1.102 194 F CB 1.498 40.547 39.000 0.082 0.000 1.183 194 F HN 0.148 nan 8.300 nan 0.000 0.476 195 V N 3.718 123.557 119.914 -0.126 0.000 2.333 195 V HA 0.384 4.504 4.120 -0.000 0.000 0.274 195 V C 0.361 176.484 176.094 0.050 0.000 1.028 195 V CA -0.557 61.674 62.300 -0.115 0.000 0.851 195 V CB 0.842 32.432 31.823 -0.389 0.000 1.000 195 V HN 0.909 nan 8.190 nan 0.000 0.456 196 T N 1.402 116.031 114.554 0.125 0.000 2.906 196 T HA 0.429 4.779 4.350 -0.000 0.000 0.283 196 T C 0.949 175.726 174.700 0.129 0.000 1.098 196 T CA 0.245 62.446 62.100 0.170 0.000 0.960 196 T CB 1.657 70.635 68.868 0.184 0.000 1.776 196 T HN 0.450 nan 8.240 nan 0.000 0.594 197 S N -1.310 114.460 115.700 0.115 0.000 3.056 197 S HA 0.131 4.601 4.470 -0.000 0.000 0.255 197 S C 1.121 175.760 174.600 0.065 0.000 1.079 197 S CA 0.137 58.392 58.200 0.092 0.000 0.810 197 S CB -0.269 62.988 63.200 0.094 0.000 0.810 197 S HN 0.630 nan 8.310 nan 0.000 0.477 198 D N 1.359 121.792 120.400 0.056 0.000 2.149 198 D HA 0.214 4.854 4.640 -0.000 0.000 0.206 198 D C 0.113 176.429 176.300 0.027 0.000 0.967 198 D CA 0.927 54.948 54.000 0.036 0.000 0.848 198 D CB 0.260 41.076 40.800 0.027 0.000 0.998 198 D HN 0.590 nan 8.370 nan 0.000 0.474 199 E N -0.331 119.884 120.200 0.025 0.000 2.390 199 E HA 0.350 4.700 4.350 -0.000 0.000 0.280 199 E C -2.790 173.819 176.600 0.015 0.000 0.992 199 E CA -1.862 54.545 56.400 0.013 0.000 0.790 199 E CB 2.374 32.072 29.700 -0.005 0.000 1.248 199 E HN -0.215 nan 8.360 nan 0.000 0.447 200 P HA -0.080 nan 4.420 nan 0.000 0.266 200 P C -0.428 176.860 177.300 -0.020 0.000 1.193 200 P CA 0.041 63.152 63.100 0.017 0.000 0.770 200 P CB 0.498 32.203 31.700 0.009 0.000 0.836 201 S N 1.591 117.278 115.700 -0.021 0.000 2.429 201 S HA 0.049 4.519 4.470 -0.000 0.000 0.292 201 S C 1.156 175.659 174.600 -0.161 0.000 1.183 201 S CA -0.100 58.016 58.200 -0.140 0.000 1.088 201 S CB -0.790 62.296 63.200 -0.191 0.000 1.018 201 S HN 0.370 nan 8.310 nan 0.000 0.511 202 T N 5.106 119.569 114.554 -0.151 0.000 2.821 202 T HA -0.068 4.282 4.350 -0.000 0.000 0.267 202 T C 2.137 176.743 174.700 -0.158 0.000 1.046 202 T CA 1.315 63.341 62.100 -0.124 0.000 1.139 202 T CB -0.401 68.406 68.868 -0.101 0.000 0.871 202 T HN 0.769 nan 8.240 nan 0.000 0.454 203 A N 1.040 123.730 122.820 -0.216 0.000 2.019 203 A HA 0.276 4.596 4.320 -0.000 0.000 0.219 203 A C 2.404 179.844 177.584 -0.240 0.000 1.164 203 A CA 1.622 53.526 52.037 -0.221 0.000 0.644 203 A CB -0.615 18.220 19.000 -0.274 0.000 0.805 203 A HN 0.525 nan 8.150 nan 0.000 0.449 204 A N -0.038 122.581 122.820 -0.336 0.000 2.140 204 A HA 0.144 4.463 4.320 -0.000 0.000 0.209 204 A C 2.031 179.429 177.584 -0.310 0.000 1.181 204 A CA 0.693 52.451 52.037 -0.465 0.000 0.824 204 A CB -0.292 18.032 19.000 -1.128 0.000 0.879 204 A HN 0.627 nan 8.150 nan 0.000 0.480 205 R N 0.450 120.830 120.500 -0.199 0.000 2.103 205 R HA -0.211 4.129 4.340 -0.000 0.000 0.242 205 R C 1.472 177.740 176.300 -0.053 0.000 1.142 205 R CA 2.134 58.180 56.100 -0.089 0.000 0.960 205 R CB -0.793 29.470 30.300 -0.062 0.000 0.858 205 R HN 0.359 nan 8.270 nan 0.000 0.439 206 N N 0.413 119.077 118.700 -0.061 0.000 2.573 206 N HA 0.019 4.759 4.740 -0.000 0.000 0.187 206 N C -0.067 175.434 175.510 -0.015 0.000 1.107 206 N CA 0.190 53.219 53.050 -0.034 0.000 0.918 206 N CB -0.053 38.412 38.487 -0.036 0.000 0.966 206 N HN 0.202 nan 8.380 nan 0.000 0.448 207 L N 1.018 122.233 121.223 -0.014 0.000 2.525 207 L HA 0.045 4.385 4.340 -0.000 0.000 0.278 207 L C 0.617 177.517 176.870 0.050 0.000 1.218 207 L CA -0.660 54.201 54.840 0.035 0.000 0.878 207 L CB 0.168 42.271 42.059 0.073 0.000 1.127 207 L HN 0.116 nan 8.230 nan 0.000 0.492 208 A N 3.301 126.147 122.820 0.043 0.000 2.563 208 A HA 0.300 4.620 4.320 -0.000 0.000 0.256 208 A C 1.374 178.985 177.584 0.045 0.000 1.056 208 A CA 0.593 52.648 52.037 0.030 0.000 0.775 208 A CB -0.639 18.369 19.000 0.015 0.000 0.973 208 A HN 1.198 nan 8.150 nan 0.000 0.516 209 G N 1.117 109.942 108.800 0.041 0.000 2.166 209 G HA2 0.096 4.056 3.960 -0.000 0.000 0.260 209 G HA3 0.096 4.056 3.960 -0.000 0.000 0.260 209 G C 0.559 175.509 174.900 0.083 0.000 0.986 209 G CA 0.729 45.861 45.100 0.053 0.000 0.683 209 G HN 2.209 nan 8.290 nan 0.000 0.527 210 A N -0.519 122.365 122.820 0.106 0.000 2.302 210 A HA 0.668 4.988 4.320 -0.000 0.000 0.285 210 A C -0.077 177.588 177.584 0.136 0.000 1.105 210 A CA -0.160 51.981 52.037 0.174 0.000 0.816 210 A CB 0.782 19.941 19.000 0.266 0.000 1.067 210 A HN 0.228 nan 8.150 nan 0.000 0.489 211 D N 0.346 120.847 120.400 0.168 0.000 2.780 211 D HA 0.465 5.105 4.640 -0.000 0.000 0.242 211 D C -0.869 175.529 176.300 0.164 0.000 1.135 211 D CA -0.025 54.043 54.000 0.114 0.000 0.859 211 D CB 2.123 42.963 40.800 0.066 0.000 1.530 211 D HN 0.493 nan 8.370 nan 0.000 0.493 212 V N -1.038 118.942 119.914 0.111 0.000 2.581 212 V HA 1.012 5.132 4.120 -0.000 0.000 0.303 212 V C -0.383 175.752 176.094 0.069 0.000 1.041 212 V CA -0.497 61.877 62.300 0.123 0.000 0.907 212 V CB 1.326 33.189 31.823 0.067 0.000 0.994 212 V HN 0.708 nan 8.190 nan 0.000 0.442 213 A N 2.601 125.459 122.820 0.063 0.000 2.583 213 A HA 0.901 5.221 4.320 -0.000 0.000 0.289 213 A C -0.381 177.225 177.584 0.037 0.000 1.151 213 A CA -0.621 51.434 52.037 0.030 0.000 0.695 213 A CB 1.812 20.811 19.000 -0.001 0.000 1.290 213 A HN 0.926 nan 8.150 nan 0.000 0.419 214 T N 0.426 114.999 114.554 0.033 0.000 2.856 214 T HA 0.537 4.887 4.350 -0.000 0.000 0.283 214 T C 1.368 176.100 174.700 0.054 0.000 1.008 214 T CA 0.373 62.501 62.100 0.048 0.000 0.997 214 T CB 1.525 70.419 68.868 0.043 0.000 0.992 214 T HN 1.394 nan 8.240 nan 0.000 0.454 215 A N 2.514 125.383 122.820 0.082 0.000 1.927 215 A HA -0.136 4.184 4.320 -0.000 0.000 0.220 215 A C 2.443 180.074 177.584 0.080 0.000 1.185 215 A CA 2.654 54.757 52.037 0.110 0.000 0.639 215 A CB -1.041 18.044 19.000 0.141 0.000 0.820 215 A HN 0.915 nan 8.150 nan 0.000 0.451 216 S N 0.292 116.028 115.700 0.061 0.000 2.402 216 S HA -0.158 4.312 4.470 -0.000 0.000 0.229 216 S C 1.366 175.987 174.600 0.035 0.000 1.021 216 S CA 1.383 59.610 58.200 0.045 0.000 0.974 216 S CB -0.342 62.881 63.200 0.038 0.000 0.800 216 S HN 0.849 nan 8.310 nan 0.000 0.484 217 E N 0.370 120.590 120.200 0.033 0.000 2.676 217 E HA 0.376 4.726 4.350 -0.000 0.000 0.222 217 E C 0.136 176.748 176.600 0.020 0.000 0.968 217 E CA -0.412 56.002 56.400 0.024 0.000 1.090 217 E CB 0.244 29.956 29.700 0.020 0.000 1.066 217 E HN 0.265 nan 8.360 nan 0.000 0.496 218 V N 2.860 122.789 119.914 0.025 0.000 2.814 218 V HA 0.012 4.132 4.120 -0.000 0.000 0.307 218 V C -0.464 175.635 176.094 0.010 0.000 1.089 218 V CA 0.545 62.853 62.300 0.013 0.000 1.212 218 V CB 0.128 31.957 31.823 0.009 0.000 0.912 218 V HN 0.603 nan 8.190 nan 0.000 0.497 219 N N 2.781 121.482 118.700 0.003 0.000 2.577 219 N HA 0.427 5.167 4.740 -0.000 0.000 0.285 219 N C 0.464 175.972 175.510 -0.003 0.000 1.309 219 N CA -0.104 52.947 53.050 0.001 0.000 0.798 219 N CB 1.168 39.657 38.487 0.004 0.000 1.463 219 N HN 0.404 nan 8.380 nan 0.000 0.518 220 T N -0.537 114.015 114.554 -0.003 0.000 2.778 220 T HA -0.150 4.200 4.350 -0.000 0.000 0.269 220 T C 1.052 175.752 174.700 0.000 0.000 1.050 220 T CA 1.537 63.635 62.100 -0.004 0.000 1.137 220 T CB -0.308 68.558 68.868 -0.003 0.000 0.860 220 T HN 0.524 nan 8.240 nan 0.000 0.468 221 E N 0.986 121.187 120.200 0.003 0.000 2.046 221 E HA -0.138 4.212 4.350 -0.000 0.000 0.190 221 E C 2.076 178.680 176.600 0.006 0.000 0.982 221 E CA 1.460 57.864 56.400 0.006 0.000 0.800 221 E CB -0.127 29.578 29.700 0.008 0.000 0.756 221 E HN 0.696 nan 8.360 nan 0.000 0.449 222 D N 0.384 120.785 120.400 0.001 0.000 2.219 222 D HA -0.152 4.488 4.640 -0.000 0.000 0.205 222 D C 1.721 178.011 176.300 -0.018 0.000 0.970 222 D CA 0.476 54.473 54.000 -0.005 0.000 0.851 222 D CB -0.150 40.643 40.800 -0.011 0.000 0.943 222 D HN 0.070 nan 8.370 nan 0.000 0.488 223 L N 0.134 121.348 121.223 -0.015 0.000 2.095 223 L HA 0.302 4.642 4.340 -0.000 0.000 0.204 223 L C 1.177 178.049 176.870 0.003 0.000 1.080 223 L CA 0.840 55.671 54.840 -0.015 0.000 0.759 223 L CB -0.575 41.479 42.059 -0.008 0.000 0.914 223 L HN 0.161 nan 8.230 nan 0.000 0.439 224 A N 0.298 123.124 122.820 0.010 0.000 3.258 224 A HA 0.484 4.804 4.320 -0.000 0.000 0.318 224 A C -2.440 175.157 177.584 0.023 0.000 0.990 224 A CA -1.120 50.931 52.037 0.022 0.000 0.885 224 A CB -0.413 18.596 19.000 0.016 0.000 1.090 224 A HN -0.009 nan 8.150 nan 0.000 0.479 225 P HA 0.053 nan 4.420 nan 0.000 0.260 225 P C 1.098 178.408 177.300 0.017 0.000 1.172 225 P CA 2.200 65.315 63.100 0.024 0.000 0.760 225 P CB 0.547 32.267 31.700 0.032 0.000 0.773 226 G N 3.092 111.900 108.800 0.012 0.000 2.168 226 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.263 226 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.263 226 G C 0.846 175.751 174.900 0.008 0.000 0.977 226 G CA 0.378 45.483 45.100 0.008 0.000 0.659 226 G HN 1.072 nan 8.290 nan 0.000 0.533 227 G N -1.558 107.249 108.800 0.010 0.000 2.176 227 G HA2 0.213 4.173 3.960 -0.000 0.000 0.253 227 G HA3 0.213 4.173 3.960 -0.000 0.000 0.253 227 G C 0.602 175.509 174.900 0.012 0.000 0.979 227 G CA 1.149 46.254 45.100 0.010 0.000 0.641 227 G HN 2.300 nan 8.290 nan 0.000 0.530 228 A N 1.191 124.021 122.820 0.016 0.000 2.391 228 A HA 0.742 5.062 4.320 -0.000 0.000 0.316 228 A C -1.484 176.120 177.584 0.034 0.000 1.381 228 A CA -1.137 50.913 52.037 0.022 0.000 0.998 228 A CB 0.596 19.607 19.000 0.017 0.000 1.147 228 A HN 0.185 nan 8.150 nan 0.000 0.545 229 P HA 0.292 nan 4.420 nan 0.000 0.270 229 P C 0.753 178.087 177.300 0.057 0.000 1.227 229 P CA 1.314 64.435 63.100 0.035 0.000 0.788 229 P CB 0.486 32.202 31.700 0.027 0.000 0.926 230 G N 0.167 109.000 108.800 0.054 0.000 2.470 230 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.286 230 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.286 230 G C -0.251 174.698 174.900 0.082 0.000 1.115 230 G CA -0.498 44.641 45.100 0.064 0.000 1.122 230 G HN 0.725 nan 8.290 nan 0.000 0.522 231 R N 0.885 121.393 120.500 0.013 0.000 2.265 231 R HA 0.546 4.886 4.340 -0.000 0.000 0.319 231 R C 0.631 176.689 176.300 -0.404 0.000 1.006 231 R CA -1.144 54.907 56.100 -0.081 0.000 0.880 231 R CB 0.511 30.801 30.300 -0.016 0.000 1.077 231 R HN 0.457 nan 8.270 nan 0.000 0.454 232 L N 4.787 125.420 121.223 -0.983 0.000 2.745 232 L HA 0.061 4.401 4.340 -0.000 0.000 0.273 232 L C -1.008 175.517 176.870 -0.574 0.000 1.156 232 L CA 1.396 55.743 54.840 -0.821 0.000 0.982 232 L CB 0.153 41.617 42.059 -0.991 0.000 1.295 232 L HN 0.669 nan 8.230 nan 0.000 0.483 233 T N 3.926 118.233 114.554 -0.413 0.000 2.912 233 T HA 0.600 4.950 4.350 -0.000 0.000 0.288 233 T C -0.814 173.654 174.700 -0.386 0.000 1.030 233 T CA -0.503 61.355 62.100 -0.403 0.000 1.020 233 T CB 2.086 70.768 68.868 -0.309 0.000 1.056 233 T HN 0.452 nan 8.240 nan 0.000 0.480 234 V N 3.067 122.666 119.914 -0.524 0.000 2.443 234 V HA 0.703 4.823 4.120 -0.000 0.000 0.293 234 V C -1.573 174.324 176.094 -0.328 0.000 1.021 234 V CA -0.708 61.349 62.300 -0.406 0.000 0.848 234 V CB 0.060 31.515 31.823 -0.614 0.000 0.998 234 V HN 0.740 nan 8.190 nan 0.000 0.424 235 F N 3.258 123.115 119.950 -0.155 0.000 2.410 235 F HA 0.696 5.223 4.527 0.000 0.000 0.324 235 F C 0.975 176.744 175.800 -0.052 0.000 1.093 235 F CA -0.333 57.631 58.000 -0.059 0.000 1.028 235 F CB 1.752 40.740 39.000 -0.021 0.000 1.309 235 F HN 0.434 nan 8.300 nan 0.000 0.499 236 T N 0.027 114.725 114.554 0.241 0.000 2.855 236 T HA 0.196 4.546 4.350 -0.000 0.000 0.281 236 T C 0.774 175.561 174.700 0.144 0.000 1.007 236 T CA -0.418 61.782 62.100 0.166 0.000 1.009 236 T CB 1.504 70.489 68.868 0.196 0.000 0.983 236 T HN 0.668 nan 8.240 nan 0.000 0.455 237 E N 2.555 122.816 120.200 0.102 0.000 2.119 237 E HA -0.204 4.146 4.350 -0.000 0.000 0.221 237 E C 1.970 178.611 176.600 0.069 0.000 1.062 237 E CA 2.754 59.193 56.400 0.065 0.000 0.894 237 E CB -0.604 29.130 29.700 0.056 0.000 0.785 237 E HN 0.541 nan 8.360 nan 0.000 0.472 238 S N -0.004 115.747 115.700 0.084 0.000 2.382 238 S HA -0.128 4.342 4.470 -0.000 0.000 0.228 238 S C 1.950 176.614 174.600 0.107 0.000 1.027 238 S CA 1.052 59.301 58.200 0.081 0.000 0.991 238 S CB -0.658 62.589 63.200 0.079 0.000 0.823 238 S HN 0.568 nan 8.310 nan 0.000 0.469 239 A N 1.910 124.821 122.820 0.152 0.000 1.851 239 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 239 A C 2.097 179.826 177.584 0.242 0.000 1.195 239 A CA 1.476 53.644 52.037 0.219 0.000 0.622 239 A CB -1.091 18.080 19.000 0.285 0.000 0.831 239 A HN 0.442 nan 8.150 nan 0.000 0.444 240 L N -0.854 120.491 121.223 0.204 0.000 2.034 240 L HA -0.338 4.002 4.340 -0.000 0.000 0.217 240 L C 2.978 179.867 176.870 0.033 0.000 1.077 240 L CA 1.825 56.667 54.840 0.005 0.000 0.769 240 L CB -0.460 41.522 42.059 -0.128 0.000 0.890 240 L HN 0.494 nan 8.230 nan 0.000 0.435 241 A N -1.067 121.779 122.820 0.043 0.000 1.933 241 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 241 A C 2.075 179.695 177.584 0.060 0.000 1.175 241 A CA 1.755 53.816 52.037 0.040 0.000 0.628 241 A CB -0.425 18.595 19.000 0.033 0.000 0.814 241 A HN 0.553 nan 8.150 nan 0.000 0.444 242 E N -0.575 119.676 120.200 0.084 0.000 2.046 242 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 242 E C 1.992 178.646 176.600 0.089 0.000 0.982 242 E CA 1.032 57.480 56.400 0.082 0.000 0.800 242 E CB -0.241 29.514 29.700 0.091 0.000 0.756 242 E HN 0.323 nan 8.360 nan 0.000 0.449 243 V N 1.660 121.653 119.914 0.132 0.000 2.370 243 V HA -0.354 3.766 4.120 -0.000 0.000 0.252 243 V C 2.358 178.494 176.094 0.069 0.000 1.068 243 V CA 1.930 64.308 62.300 0.131 0.000 1.061 243 V CB -0.750 31.215 31.823 0.237 0.000 0.656 243 V HN 0.353 nan 8.190 nan 0.000 0.455 244 A N -0.503 122.367 122.820 0.083 0.000 1.997 244 A HA -0.298 4.022 4.320 -0.000 0.000 0.221 244 A C 1.957 179.557 177.584 0.028 0.000 1.172 244 A CA 2.238 54.312 52.037 0.061 0.000 0.645 244 A CB -0.431 18.605 19.000 0.061 0.000 0.813 244 A HN 0.728 nan 8.150 nan 0.000 0.454 245 E N -0.889 119.328 120.200 0.028 0.000 2.463 245 E HA 0.069 4.419 4.350 -0.000 0.000 0.193 245 E C 0.459 177.065 176.600 0.010 0.000 1.041 245 E CA -0.453 55.957 56.400 0.017 0.000 0.879 245 E CB 0.306 30.018 29.700 0.020 0.000 0.997 245 E HN 0.387 nan 8.360 nan 0.000 0.478 246 R N 0.000 120.504 120.500 0.006 0.000 2.786 246 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 246 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 246 R CB 0.000 30.302 30.300 0.004 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535