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 3cpw_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 0.000 176.255 176.300 -0.074 0.000 1.140 1 M CA 0.000 55.269 55.300 -0.051 0.000 0.988 1 M CB 0.000 32.569 32.600 -0.051 0.000 1.302 2 Q N 1.144 120.902 119.800 -0.070 0.000 2.222 2 Q HA 0.821 5.161 4.340 -0.000 0.000 0.252 2 Q C -1.013 174.928 176.000 -0.098 0.000 0.926 2 Q CA -0.613 55.144 55.803 -0.078 0.000 0.899 2 Q CB 1.587 30.290 28.738 -0.058 0.000 1.250 2 Q HN 0.623 nan 8.270 nan 0.000 0.441 3 A N 1.472 124.226 122.820 -0.110 0.000 2.340 3 A HA 0.538 4.858 4.320 -0.000 0.000 0.297 3 A C -0.652 176.884 177.584 -0.081 0.000 1.195 3 A CA -0.846 51.120 52.037 -0.118 0.000 0.769 3 A CB 0.665 19.549 19.000 -0.193 0.000 1.163 3 A HN 0.653 nan 8.150 nan 0.000 0.472 4 T N 3.852 118.379 114.554 -0.045 0.000 2.784 4 T HA 0.250 4.600 4.350 -0.000 0.000 0.291 4 T C 0.471 175.128 174.700 -0.072 0.000 0.942 4 T CA 0.767 62.814 62.100 -0.089 0.000 1.161 4 T CB -0.542 68.276 68.868 -0.082 0.000 0.885 4 T HN 0.438 nan 8.240 nan 0.000 0.534 5 I N 3.442 123.929 120.570 -0.139 0.000 2.519 5 I HA 0.311 4.481 4.170 -0.000 0.000 0.287 5 I C -0.359 175.652 176.117 -0.177 0.000 1.047 5 I CA -0.607 60.659 61.300 -0.056 0.000 1.381 5 I CB 0.628 38.599 38.000 -0.048 0.000 1.417 5 I HN 0.536 nan 8.210 nan 0.000 0.540 6 Y N 3.303 123.591 120.300 -0.019 0.000 2.468 6 Y HA 0.269 4.819 4.550 -0.000 0.000 0.342 6 Y C 0.187 176.094 175.900 0.011 0.000 1.021 6 Y CA -1.032 57.063 58.100 -0.007 0.000 1.079 6 Y CB 1.284 39.736 38.460 -0.014 0.000 1.226 6 Y HN 0.543 nan 8.280 nan 0.000 0.460 7 D N 1.347 121.844 120.400 0.161 0.000 2.388 7 D HA 0.120 4.760 4.640 -0.000 0.000 0.254 7 D C 0.511 176.896 176.300 0.141 0.000 1.111 7 D CA -0.463 53.607 54.000 0.117 0.000 0.993 7 D CB 1.258 42.100 40.800 0.070 0.000 1.118 7 D HN 0.622 nan 8.370 nan 0.000 0.502 8 L N -0.107 121.190 121.223 0.124 0.000 2.721 8 L HA -0.074 4.266 4.340 -0.000 0.000 0.241 8 L C 0.706 177.637 176.870 0.103 0.000 1.168 8 L CA 0.709 55.626 54.840 0.129 0.000 0.866 8 L CB -0.448 41.681 42.059 0.118 0.000 0.996 8 L HN 0.317 nan 8.230 nan 0.000 0.451 9 D N -0.331 120.127 120.400 0.097 0.000 2.449 9 D HA 0.119 4.759 4.640 -0.000 0.000 0.210 9 D C 1.522 177.880 176.300 0.097 0.000 1.094 9 D CA 0.928 54.976 54.000 0.080 0.000 0.846 9 D CB 1.141 41.978 40.800 0.062 0.000 1.003 9 D HN 0.296 nan 8.370 nan 0.000 0.504 10 G N 1.613 110.499 108.800 0.142 0.000 2.131 10 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.223 10 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.223 10 G C -0.045 175.038 174.900 0.305 0.000 0.990 10 G CA -0.454 44.763 45.100 0.196 0.000 0.671 10 G HN 0.133 nan 8.290 nan 0.000 0.521 11 N N 1.468 120.293 118.700 0.208 0.000 2.421 11 N HA 0.507 5.247 4.740 -0.000 0.000 0.285 11 N C 0.721 176.200 175.510 -0.052 0.000 1.027 11 N CA 0.401 53.513 53.050 0.103 0.000 0.918 11 N CB 1.410 39.924 38.487 0.046 0.000 1.152 11 N HN 0.530 nan 8.380 nan 0.000 0.485 12 T N -1.243 113.172 114.554 -0.233 0.000 2.939 12 T HA -0.064 4.286 4.350 -0.000 0.000 0.312 12 T C 0.110 174.657 174.700 -0.255 0.000 1.064 12 T CA -0.000 61.810 62.100 -0.482 0.000 1.136 12 T CB 0.647 69.306 68.868 -0.350 0.000 1.035 12 T HN 0.475 nan 8.240 nan 0.000 0.538 13 D N 1.716 121.963 120.400 -0.256 0.000 2.978 13 D HA 0.378 5.018 4.640 -0.000 0.000 0.268 13 D C 0.670 176.901 176.300 -0.115 0.000 1.252 13 D CA 0.532 54.453 54.000 -0.131 0.000 0.771 13 D CB 0.062 40.817 40.800 -0.075 0.000 1.361 13 D HN 1.268 nan 8.370 nan 0.000 0.558 14 G N 2.073 110.803 108.800 -0.117 0.000 2.725 14 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.220 14 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.220 14 G C -0.659 174.176 174.900 -0.108 0.000 1.357 14 G CA 0.028 45.073 45.100 -0.091 0.000 0.866 14 G HN 0.608 nan 8.290 nan 0.000 0.548 15 E N -2.674 117.476 120.200 -0.082 0.000 2.401 15 E HA 0.661 5.011 4.350 -0.000 0.000 0.280 15 E C -1.036 175.522 176.600 -0.069 0.000 1.039 15 E CA -1.185 55.164 56.400 -0.084 0.000 0.814 15 E CB 1.813 31.461 29.700 -0.087 0.000 1.275 15 E HN 1.018 nan 8.360 nan 0.000 0.448 16 V N 0.409 120.277 119.914 -0.077 0.000 3.046 16 V HA 0.344 4.464 4.120 -0.000 0.000 0.316 16 V C -0.747 175.291 176.094 -0.094 0.000 1.104 16 V CA -1.072 61.183 62.300 -0.076 0.000 1.006 16 V CB 1.952 33.729 31.823 -0.076 0.000 1.058 16 V HN 0.715 nan 8.190 nan 0.000 0.440 17 D N 2.206 122.556 120.400 -0.083 0.000 2.343 17 D HA 0.255 4.895 4.640 -0.000 0.000 0.255 17 D C -0.225 175.996 176.300 -0.132 0.000 1.187 17 D CA -0.152 53.794 54.000 -0.088 0.000 0.875 17 D CB 1.645 42.410 40.800 -0.058 0.000 1.136 17 D HN 0.319 nan 8.370 nan 0.000 0.469 18 L N 5.958 127.076 121.223 -0.175 0.000 2.433 18 L HA 0.177 4.517 4.340 -0.000 0.000 0.275 18 L C -2.036 174.736 176.870 -0.163 0.000 1.128 18 L CA -1.016 53.646 54.840 -0.296 0.000 0.875 18 L CB 0.142 41.993 42.059 -0.347 0.000 1.171 18 L HN 0.168 nan 8.230 nan 0.000 0.463 19 P HA -0.010 nan 4.420 nan 0.000 0.267 19 P C -0.124 177.259 177.300 0.138 0.000 1.201 19 P CA -0.122 63.008 63.100 0.051 0.000 0.775 19 P CB 0.642 32.409 31.700 0.112 0.000 0.854 20 D N 0.960 121.411 120.400 0.085 0.000 2.149 20 D HA -0.164 4.476 4.640 -0.000 0.000 0.194 20 D C 1.875 178.229 176.300 0.090 0.000 1.001 20 D CA 1.802 55.846 54.000 0.073 0.000 0.849 20 D CB -0.936 39.886 40.800 0.037 0.000 0.939 20 D HN 0.314 nan 8.370 nan 0.000 0.449 21 V N -0.688 119.272 119.914 0.077 0.000 2.313 21 V HA -0.310 3.810 4.120 -0.000 0.000 0.253 21 V C 2.045 178.102 176.094 -0.062 0.000 1.070 21 V CA 1.602 63.889 62.300 -0.023 0.000 1.057 21 V CB -1.469 30.284 31.823 -0.116 0.000 0.653 21 V HN 0.001 nan 8.190 nan 0.000 0.450 22 F N 1.339 121.258 119.950 -0.052 0.000 2.773 22 F HA 0.107 4.634 4.527 -0.000 0.000 0.299 22 F C 2.148 177.927 175.800 -0.036 0.000 1.204 22 F CA 1.319 59.286 58.000 -0.055 0.000 1.454 22 F CB -0.624 38.320 39.000 -0.094 0.000 1.117 22 F HN 0.334 nan 8.300 nan 0.000 0.590 23 E N -1.456 118.805 120.200 0.102 0.000 2.526 23 E HA 0.071 4.421 4.350 -0.000 0.000 0.208 23 E C 0.449 177.062 176.600 0.023 0.000 0.997 23 E CA -0.048 56.388 56.400 0.059 0.000 0.961 23 E CB 0.365 30.095 29.700 0.049 0.000 1.030 23 E HN 0.042 nan 8.360 nan 0.000 0.483 24 T N 4.505 119.059 114.554 -0.001 0.000 2.908 24 T HA 0.034 4.384 4.350 -0.000 0.000 0.301 24 T C -2.234 172.460 174.700 -0.010 0.000 1.019 24 T CA -0.811 61.279 62.100 -0.016 0.000 1.152 24 T CB 0.396 69.237 68.868 -0.045 0.000 0.966 24 T HN 0.043 nan 8.240 nan 0.000 0.540 25 P HA 0.073 nan 4.420 nan 0.000 0.263 25 P C -0.235 177.062 177.300 -0.004 0.000 1.195 25 P CA -0.255 62.844 63.100 -0.000 0.000 0.762 25 P CB 0.312 32.012 31.700 0.001 0.000 0.799 26 V N 5.524 125.438 119.914 0.000 0.000 2.493 26 V HA -0.038 4.082 4.120 -0.000 0.000 0.292 26 V C 1.263 177.357 176.094 0.000 0.000 1.016 26 V CA 0.721 63.021 62.300 -0.001 0.000 1.097 26 V CB -0.605 31.223 31.823 0.009 0.000 0.947 26 V HN 0.507 nan 8.190 nan 0.000 0.479 27 R N 3.622 124.120 120.500 -0.004 0.000 2.402 27 R HA 0.276 4.616 4.340 -0.000 0.000 0.290 27 R C 1.269 177.568 176.300 -0.001 0.000 1.321 27 R CA 0.387 56.485 56.100 -0.002 0.000 1.283 27 R CB 0.833 31.130 30.300 -0.005 0.000 1.111 27 R HN 0.819 nan 8.270 nan 0.000 0.578 28 S N 1.456 117.158 115.700 0.003 0.000 2.423 28 S HA -0.185 4.285 4.470 -0.000 0.000 0.231 28 S C 1.366 175.968 174.600 0.003 0.000 1.014 28 S CA 1.242 59.444 58.200 0.005 0.000 0.965 28 S CB -0.170 63.035 63.200 0.008 0.000 0.785 28 S HN 0.713 nan 8.310 nan 0.000 0.495 29 D N 2.220 122.621 120.400 0.002 0.000 2.117 29 D HA -0.119 4.521 4.640 -0.000 0.000 0.198 29 D C 2.045 178.346 176.300 0.000 0.000 0.982 29 D CA 0.885 54.886 54.000 0.001 0.000 0.828 29 D CB -0.642 40.158 40.800 0.001 0.000 0.967 29 D HN 0.476 nan 8.370 nan 0.000 0.464 30 L N 0.071 121.293 121.223 -0.001 0.000 2.156 30 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 30 L C 2.791 179.659 176.870 -0.003 0.000 1.095 30 L CA 0.457 55.295 54.840 -0.003 0.000 0.770 30 L CB -0.203 41.853 42.059 -0.005 0.000 0.914 30 L HN -0.022 nan 8.230 nan 0.000 0.439 31 I N -0.247 120.322 120.570 -0.003 0.000 2.202 31 I HA -0.180 3.990 4.170 -0.000 0.000 0.242 31 I C 2.632 178.749 176.117 0.001 0.000 1.091 31 I CA 1.405 62.703 61.300 -0.003 0.000 1.368 31 I CB -0.864 37.136 38.000 -0.001 0.000 1.058 31 I HN 0.246 nan 8.210 nan 0.000 0.410 32 G N 0.796 109.597 108.800 0.002 0.000 2.450 32 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.220 32 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.220 32 G C 1.728 176.629 174.900 0.003 0.000 1.130 32 G CA 0.824 45.926 45.100 0.003 0.000 0.760 32 G HN 0.320 nan 8.290 nan 0.000 0.557 33 K N 0.409 120.810 120.400 0.002 0.000 2.062 33 K HA 0.141 4.461 4.320 -0.000 0.000 0.205 33 K C 2.813 179.414 176.600 0.002 0.000 1.051 33 K CA 1.027 57.315 56.287 0.002 0.000 0.941 33 K CB -0.261 32.240 32.500 0.001 0.000 0.719 33 K HN 0.192 nan 8.250 nan 0.000 0.440 34 A N 0.580 123.401 122.820 0.001 0.000 1.972 34 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 34 A C 2.145 179.730 177.584 0.002 0.000 1.169 34 A CA 1.417 53.454 52.037 0.000 0.000 0.635 34 A CB -0.408 18.590 19.000 -0.002 0.000 0.810 34 A HN 0.179 nan 8.150 nan 0.000 0.446 35 V N -0.599 119.317 119.914 0.003 0.000 2.407 35 V HA -0.157 3.963 4.120 -0.000 0.000 0.245 35 V C 2.534 178.632 176.094 0.006 0.000 1.041 35 V CA 1.888 64.191 62.300 0.005 0.000 1.040 35 V CB -0.705 31.121 31.823 0.006 0.000 0.671 35 V HN 0.569 nan 8.190 nan 0.000 0.455 36 R N 0.039 120.543 120.500 0.006 0.000 2.103 36 R HA -0.211 4.129 4.340 -0.000 0.000 0.242 36 R C 2.290 178.595 176.300 0.008 0.000 1.142 36 R CA 1.769 57.873 56.100 0.007 0.000 0.960 36 R CB -0.401 29.902 30.300 0.006 0.000 0.858 36 R HN 0.540 nan 8.270 nan 0.000 0.439 37 A N 0.216 123.040 122.820 0.007 0.000 1.897 37 A HA -0.034 4.286 4.320 -0.000 0.000 0.215 37 A C 2.278 179.867 177.584 0.009 0.000 1.181 37 A CA 1.404 53.446 52.037 0.007 0.000 0.620 37 A CB -0.627 18.376 19.000 0.005 0.000 0.821 37 A HN 0.462 nan 8.150 nan 0.000 0.443 38 A N -0.606 122.219 122.820 0.008 0.000 1.933 38 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 38 A C 2.127 179.718 177.584 0.011 0.000 1.175 38 A CA 1.738 53.780 52.037 0.009 0.000 0.628 38 A CB -0.535 18.470 19.000 0.007 0.000 0.814 38 A HN 0.659 nan 8.150 nan 0.000 0.444 39 Q N -0.919 118.888 119.800 0.011 0.000 2.083 39 Q HA -0.014 4.326 4.340 -0.000 0.000 0.198 39 Q C 2.434 178.444 176.000 0.016 0.000 0.969 39 Q CA 1.197 57.007 55.803 0.012 0.000 0.838 39 Q CB -0.315 28.429 28.738 0.011 0.000 0.900 39 Q HN 0.680 nan 8.270 nan 0.000 0.436 40 A N 1.468 124.298 122.820 0.016 0.000 1.930 40 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 40 A C 1.652 179.249 177.584 0.022 0.000 1.175 40 A CA 1.199 53.248 52.037 0.021 0.000 0.627 40 A CB -0.363 18.648 19.000 0.018 0.000 0.815 40 A HN 0.279 nan 8.150 nan 0.000 0.443 41 N N 0.103 118.813 118.700 0.017 0.000 2.573 41 N HA -0.124 4.616 4.740 -0.000 0.000 0.187 41 N C 1.402 176.923 175.510 0.019 0.000 1.107 41 N CA 1.360 54.420 53.050 0.017 0.000 0.918 41 N CB -0.239 38.256 38.487 0.013 0.000 0.966 41 N HN 0.820 nan 8.380 nan 0.000 0.448 42 R N -0.763 119.749 120.500 0.020 0.000 2.397 42 R HA 0.274 4.614 4.340 -0.000 0.000 0.241 42 R C -0.007 176.308 176.300 0.025 0.000 0.914 42 R CA -0.382 55.729 56.100 0.020 0.000 1.071 42 R CB 0.231 30.541 30.300 0.016 0.000 1.116 42 R HN -0.260 nan 8.270 nan 0.000 0.524 43 K N 2.398 122.817 120.400 0.032 0.000 2.350 43 K HA 0.094 4.413 4.320 -0.000 0.000 0.279 43 K C -0.402 176.234 176.600 0.059 0.000 1.027 43 K CA 0.220 56.534 56.287 0.044 0.000 0.969 43 K CB 0.899 33.433 32.500 0.057 0.000 0.954 43 K HN 0.204 nan 8.250 nan 0.000 0.474 44 Q N 1.517 121.359 119.800 0.070 0.000 2.235 44 Q HA 0.174 4.514 4.340 -0.000 0.000 0.250 44 Q C -0.646 175.447 176.000 0.154 0.000 0.909 44 Q CA -0.814 55.040 55.803 0.085 0.000 0.910 44 Q CB 1.092 29.869 28.738 0.065 0.000 1.223 44 Q HN 0.464 nan 8.270 nan 0.000 0.432 45 D N 1.373 121.843 120.400 0.116 0.000 2.414 45 D HA 0.150 4.790 4.640 -0.000 0.000 0.242 45 D C -0.729 175.681 176.300 0.184 0.000 1.129 45 D CA 0.668 54.731 54.000 0.104 0.000 0.885 45 D CB 0.395 41.213 40.800 0.031 0.000 1.198 45 D HN 0.380 nan 8.370 nan 0.000 0.437 46 Y N -1.051 119.252 120.300 0.004 0.000 2.829 46 Y HA 0.746 5.296 4.550 -0.000 0.000 0.322 46 Y C -0.213 175.690 175.900 0.004 0.000 1.357 46 Y CA -1.067 57.036 58.100 0.005 0.000 1.081 46 Y CB 1.192 39.655 38.460 0.006 0.000 1.339 46 Y HN 0.550 nan 8.280 nan 0.000 0.469 47 G N 0.310 109.165 108.800 0.093 0.000 2.329 47 G HA2 0.440 4.400 3.960 -0.000 0.000 0.308 47 G HA3 0.440 4.400 3.960 -0.000 0.000 0.308 47 G C -1.356 173.579 174.900 0.058 0.000 1.587 47 G CA -0.593 44.492 45.100 -0.026 0.000 0.978 47 G HN 1.240 nan 8.290 nan 0.000 0.685 48 S N 0.372 116.096 115.700 0.041 0.000 2.614 48 S HA 0.513 4.983 4.470 -0.000 0.000 0.265 48 S C 0.177 174.789 174.600 0.020 0.000 1.303 48 S CA -0.358 57.867 58.200 0.041 0.000 1.000 48 S CB 1.554 64.775 63.200 0.036 0.000 0.935 48 S HN 0.777 nan 8.310 nan 0.000 0.551 49 D N 1.059 121.478 120.400 0.031 0.000 2.472 49 D HA -0.017 4.623 4.640 -0.000 0.000 0.248 49 D C 1.248 177.553 176.300 0.008 0.000 1.174 49 D CA 0.170 54.192 54.000 0.036 0.000 0.883 49 D CB 0.497 41.334 40.800 0.061 0.000 1.149 49 D HN 0.568 nan 8.370 nan 0.000 0.488 50 E N 3.245 123.428 120.200 -0.029 0.000 2.114 50 E HA -0.265 4.085 4.350 -0.000 0.000 0.199 50 E C 1.076 177.539 176.600 -0.228 0.000 1.008 50 E CA 1.410 57.715 56.400 -0.158 0.000 0.810 50 E CB -0.187 29.367 29.700 -0.243 0.000 0.739 50 E HN 0.707 nan 8.360 nan 0.000 0.456 51 Y N 0.069 120.366 120.300 -0.004 0.000 2.468 51 Y HA 0.302 4.852 4.550 -0.000 0.000 0.268 51 Y C 0.837 176.735 175.900 -0.004 0.000 1.177 51 Y CA -0.332 57.765 58.100 -0.005 0.000 1.265 51 Y CB 0.465 38.922 38.460 -0.004 0.000 1.103 51 Y HN -0.119 nan 8.280 nan 0.000 0.522 52 A N 0.485 123.370 122.820 0.108 0.000 2.545 52 A HA 0.371 4.691 4.320 -0.000 0.000 0.253 52 A C 1.596 179.214 177.584 0.056 0.000 1.074 52 A CA 1.023 53.103 52.037 0.072 0.000 0.760 52 A CB -0.816 18.211 19.000 0.045 0.000 1.005 52 A HN 0.888 nan 8.150 nan 0.000 0.506 53 G N 1.288 110.120 108.800 0.053 0.000 2.199 53 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.254 53 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.254 53 G C 0.582 175.511 174.900 0.049 0.000 0.982 53 G CA 0.501 45.624 45.100 0.039 0.000 0.632 53 G HN 0.867 nan 8.290 nan 0.000 0.529 54 L N -0.194 121.082 121.223 0.087 0.000 2.607 54 L HA 0.308 4.648 4.340 -0.000 0.000 0.228 54 L C 1.616 178.538 176.870 0.087 0.000 1.123 54 L CA -0.165 54.740 54.840 0.109 0.000 0.890 54 L CB 0.252 42.432 42.059 0.202 0.000 1.103 54 L HN 0.077 nan 8.230 nan 0.000 0.468 55 R N 0.546 121.079 120.500 0.055 0.000 4.138 55 R HA 0.188 4.528 4.340 -0.000 0.000 0.206 55 R C -0.185 176.115 176.300 0.000 0.000 1.667 55 R CA 0.087 56.191 56.100 0.007 0.000 1.481 55 R CB 0.142 30.440 30.300 -0.003 0.000 1.388 55 R HN -0.067 nan 8.270 nan 0.000 0.776 56 T N -0.409 114.145 114.554 0.001 0.000 2.977 56 T HA 0.263 4.613 4.350 -0.000 0.000 0.345 56 T C -2.468 172.226 174.700 -0.010 0.000 1.562 56 T CA -1.194 60.903 62.100 -0.004 0.000 1.090 56 T CB 1.621 70.490 68.868 0.003 0.000 1.383 56 T HN 0.153 nan 8.240 nan 0.000 0.484 57 P HA 0.394 nan 4.420 nan 0.000 0.263 57 P C 0.328 177.603 177.300 -0.041 0.000 1.448 57 P CA -0.189 62.893 63.100 -0.029 0.000 0.983 57 P CB -0.290 31.390 31.700 -0.033 0.000 1.481 58 A N 0.934 123.734 122.820 -0.033 0.000 2.616 58 A HA -0.044 4.276 4.320 -0.000 0.000 0.234 58 A C 0.326 177.866 177.584 -0.074 0.000 1.024 58 A CA 0.794 52.804 52.037 -0.045 0.000 0.758 58 A CB -0.200 18.789 19.000 -0.017 0.000 0.939 58 A HN 0.309 nan 8.150 nan 0.000 0.510 59 E N 0.765 120.884 120.200 -0.135 0.000 2.369 59 E HA 0.463 4.813 4.350 -0.000 0.000 0.270 59 E C -0.768 175.696 176.600 -0.227 0.000 0.909 59 E CA -0.715 55.579 56.400 -0.177 0.000 0.775 59 E CB 2.034 31.597 29.700 -0.228 0.000 1.270 59 E HN 0.619 nan 8.360 nan 0.000 0.445 60 S N 0.806 116.406 115.700 -0.166 0.000 2.537 60 S HA 0.216 4.686 4.470 -0.000 0.000 0.275 60 S C 0.218 174.706 174.600 -0.186 0.000 1.272 60 S CA -0.411 57.730 58.200 -0.098 0.000 1.050 60 S CB 0.208 63.390 63.200 -0.031 0.000 0.961 60 S HN 0.465 nan 8.310 nan 0.000 0.496 61 F N 3.815 123.728 119.950 -0.062 0.000 2.558 61 F HA 0.252 4.779 4.527 -0.000 0.000 0.298 61 F C 1.952 177.660 175.800 -0.154 0.000 1.119 61 F CA 0.855 58.810 58.000 -0.076 0.000 1.451 61 F CB -0.606 38.369 39.000 -0.042 0.000 1.091 61 F HN 0.989 nan 8.300 nan 0.000 0.563 62 G N -0.064 108.655 108.800 -0.135 0.000 2.562 62 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.250 62 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.250 62 G C -0.041 174.605 174.900 -0.424 0.000 1.269 62 G CA -0.405 44.343 45.100 -0.585 0.000 0.919 62 G HN 0.205 nan 8.290 nan 0.000 0.574 63 S N 0.423 115.962 115.700 -0.267 0.000 2.585 63 S HA 0.540 5.010 4.470 -0.000 0.000 0.273 63 S C 1.360 175.985 174.600 0.043 0.000 1.339 63 S CA 1.395 59.640 58.200 0.075 0.000 1.028 63 S CB 1.098 64.371 63.200 0.121 0.000 0.906 63 S HN 2.483 nan 8.310 nan 0.000 0.528 64 G N 1.688 110.523 108.800 0.059 0.000 2.905 64 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.196 64 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.196 64 G C 0.298 175.202 174.900 0.007 0.000 1.044 64 G CA -0.167 44.951 45.100 0.030 0.000 0.778 64 G HN 0.699 nan 8.290 nan 0.000 0.474 65 R N 0.772 121.270 120.500 -0.004 0.000 2.700 65 R HA 0.529 4.869 4.340 -0.000 0.000 0.399 65 R C 1.224 177.507 176.300 -0.030 0.000 1.115 65 R CA 0.384 56.456 56.100 -0.048 0.000 1.058 65 R CB 0.302 30.518 30.300 -0.140 0.000 1.389 65 R HN 1.432 nan 8.270 nan 0.000 0.582 66 G N 1.221 110.025 108.800 0.007 0.000 2.341 66 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.292 66 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.292 66 G C -0.289 174.620 174.900 0.015 0.000 1.021 66 G CA 0.725 45.832 45.100 0.011 0.000 0.905 66 G HN 0.552 nan 8.290 nan 0.000 0.508 67 Q N -1.024 118.802 119.800 0.044 0.000 2.387 67 Q HA 0.750 5.090 4.340 -0.000 0.000 0.273 67 Q C 0.294 176.372 176.000 0.130 0.000 1.089 67 Q CA -0.161 55.678 55.803 0.059 0.000 0.824 67 Q CB 1.732 30.489 28.738 0.032 0.000 1.367 67 Q HN 0.858 nan 8.270 nan 0.000 0.443 68 A N 1.370 124.251 122.820 0.100 0.000 2.425 68 A HA 0.167 4.487 4.320 -0.000 0.000 0.249 68 A C -0.847 176.874 177.584 0.229 0.000 1.084 68 A CA -0.039 52.056 52.037 0.097 0.000 0.781 68 A CB -0.031 18.993 19.000 0.041 0.000 1.019 68 A HN 0.872 nan 8.150 nan 0.000 0.490 69 H N 1.296 120.394 119.070 0.048 0.000 3.392 69 H HA 0.279 4.835 4.556 -0.000 0.000 0.253 69 H C -0.721 174.636 175.328 0.047 0.000 1.682 69 H CA -0.387 55.695 56.048 0.056 0.000 1.535 69 H CB -0.355 29.430 29.762 0.039 0.000 1.823 69 H HN 0.269 nan 8.280 nan 0.000 0.576 70 V N 4.060 124.078 119.914 0.173 0.000 2.540 70 V HA 0.191 4.311 4.120 -0.000 0.000 0.302 70 V C -2.083 174.066 176.094 0.092 0.000 1.035 70 V CA -2.360 60.005 62.300 0.109 0.000 0.873 70 V CB 2.022 33.898 31.823 0.088 0.000 0.992 70 V HN 0.455 nan 8.190 nan 0.000 0.428 71 P HA 0.209 nan 4.420 nan 0.000 0.264 71 P C -0.804 176.517 177.300 0.035 0.000 1.193 71 P CA 0.207 63.316 63.100 0.014 0.000 0.763 71 P CB 0.349 32.050 31.700 0.000 0.000 0.810 72 K N 2.304 122.720 120.400 0.027 0.000 2.426 72 K HA 0.555 4.875 4.320 -0.000 0.000 0.251 72 K C -0.876 175.741 176.600 0.028 0.000 0.941 72 K CA -0.842 55.491 56.287 0.078 0.000 0.808 72 K CB 2.033 34.666 32.500 0.222 0.000 1.265 72 K HN 0.194 nan 8.250 nan 0.000 0.432 73 Q N 1.816 121.644 119.800 0.046 0.000 2.304 73 Q HA 0.211 4.551 4.340 -0.000 0.000 0.270 73 Q C -1.446 174.587 176.000 0.055 0.000 1.035 73 Q CA -0.183 55.637 55.803 0.028 0.000 0.781 73 Q CB 1.108 29.851 28.738 0.008 0.000 1.261 73 Q HN 0.567 nan 8.270 nan 0.000 0.444 74 D N 3.747 124.185 120.400 0.064 0.000 2.701 74 D HA -0.198 4.442 4.640 -0.000 0.000 0.235 74 D C 0.449 176.794 176.300 0.075 0.000 1.155 74 D CA 1.690 55.729 54.000 0.064 0.000 0.649 74 D CB -1.324 39.499 40.800 0.038 0.000 1.050 74 D HN 1.150 nan 8.370 nan 0.000 0.425 75 G N 0.082 108.955 108.800 0.121 0.000 2.258 75 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.274 75 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.274 75 G C 0.279 175.226 174.900 0.077 0.000 1.021 75 G CA 0.799 45.964 45.100 0.108 0.000 0.798 75 G HN 0.682 nan 8.290 nan 0.000 0.507 76 R N -0.227 120.319 120.500 0.077 0.000 2.532 76 R HA 0.669 5.009 4.340 -0.000 0.000 0.297 76 R C 0.505 176.841 176.300 0.059 0.000 0.984 76 R CA -0.066 56.067 56.100 0.055 0.000 0.884 76 R CB 0.997 31.321 30.300 0.039 0.000 1.182 76 R HN 0.673 nan 8.270 nan 0.000 0.442 77 A N 3.918 126.770 122.820 0.055 0.000 2.498 77 A HA 0.407 4.727 4.320 -0.000 0.000 0.239 77 A C -0.234 177.371 177.584 0.036 0.000 1.068 77 A CA 0.222 52.290 52.037 0.052 0.000 0.766 77 A CB 0.402 19.431 19.000 0.049 0.000 1.003 77 A HN 0.878 nan 8.150 nan 0.000 0.497 78 R N -0.529 119.989 120.500 0.030 0.000 2.844 78 R HA 0.597 4.937 4.340 -0.000 0.000 0.264 78 R C 0.851 177.160 176.300 0.016 0.000 1.077 78 R CA -0.286 55.826 56.100 0.021 0.000 0.953 78 R CB 1.038 31.349 30.300 0.018 0.000 1.272 78 R HN 0.975 nan 8.270 nan 0.000 0.447 79 R N -0.449 120.059 120.500 0.014 0.000 1.206 79 R HA -0.231 4.109 4.340 -0.000 0.000 0.020 79 R C 0.026 176.329 176.300 0.004 0.000 0.960 79 R CA 2.012 58.118 56.100 0.011 0.000 1.963 79 R CB -1.986 28.320 30.300 0.010 0.000 0.163 79 R HN 0.436 nan 8.270 nan 0.000 0.724 80 V N 0.005 119.921 119.914 0.004 0.000 2.953 80 V HA 0.037 4.157 4.120 -0.000 0.000 0.304 80 V C -1.493 174.596 176.094 -0.007 0.000 1.138 80 V CA 0.105 62.403 62.300 -0.003 0.000 1.266 80 V CB 0.537 32.364 31.823 0.006 0.000 0.923 80 V HN 0.382 nan 8.190 nan 0.000 0.505 81 P HA -0.190 nan 4.420 nan 0.000 0.217 81 P C 1.586 178.880 177.300 -0.009 0.000 1.148 81 P CA 1.841 64.926 63.100 -0.025 0.000 0.828 81 P CB -0.057 31.614 31.700 -0.047 0.000 0.783 82 Q N -0.792 119.006 119.800 -0.003 0.000 2.444 82 Q HA 0.112 4.452 4.340 -0.000 0.000 0.206 82 Q C 0.428 176.434 176.000 0.009 0.000 0.948 82 Q CA 0.334 56.139 55.803 0.004 0.000 0.946 82 Q CB -0.315 28.427 28.738 0.007 0.000 1.027 82 Q HN 0.044 nan 8.270 nan 0.000 0.513 83 A N 1.229 124.055 122.820 0.010 0.000 2.309 83 A HA 0.497 4.817 4.320 -0.000 0.000 0.298 83 A C -0.104 177.488 177.584 0.013 0.000 1.165 83 A CA -0.613 51.433 52.037 0.015 0.000 0.821 83 A CB 1.052 20.063 19.000 0.019 0.000 1.102 83 A HN 0.122 nan 8.150 nan 0.000 0.500 84 V N 4.168 124.090 119.914 0.014 0.000 2.673 84 V HA 0.108 4.227 4.120 -0.000 0.000 0.303 84 V C 0.623 176.726 176.094 0.014 0.000 1.046 84 V CA 0.525 62.833 62.300 0.013 0.000 1.126 84 V CB 0.383 32.214 31.823 0.013 0.000 0.934 84 V HN 1.047 nan 8.190 nan 0.000 0.487 85 K N 1.092 121.500 120.400 0.014 0.000 3.512 85 K HA -0.140 4.180 4.320 -0.000 0.000 0.309 85 K C 0.543 177.151 176.600 0.015 0.000 1.350 85 K CA 1.128 57.423 56.287 0.015 0.000 0.960 85 K CB -1.953 30.556 32.500 0.016 0.000 1.290 85 K HN 1.022 nan 8.250 nan 0.000 0.454 86 G N 1.229 110.036 108.800 0.012 0.000 2.562 86 G HA2 0.420 4.380 3.960 -0.000 0.000 0.275 86 G HA3 0.420 4.380 3.960 -0.000 0.000 0.275 86 G C 0.264 175.166 174.900 0.004 0.000 1.196 86 G CA -0.306 44.798 45.100 0.008 0.000 0.908 86 G HN 0.324 nan 8.290 nan 0.000 0.524 87 R N -0.958 119.540 120.500 -0.003 0.000 2.738 87 R HA 0.341 4.681 4.340 -0.000 0.000 0.268 87 R C 0.040 176.325 176.300 -0.025 0.000 1.062 87 R CA -0.247 55.846 56.100 -0.012 0.000 1.158 87 R CB 0.323 30.609 30.300 -0.024 0.000 1.046 87 R HN 0.273 nan 8.270 nan 0.000 0.493 88 S N 0.306 115.990 115.700 -0.027 0.000 2.499 88 S HA 0.288 4.758 4.470 -0.000 0.000 0.275 88 S C 1.146 175.699 174.600 -0.078 0.000 1.257 88 S CA -0.003 58.179 58.200 -0.030 0.000 1.050 88 S CB 1.070 64.264 63.200 -0.009 0.000 0.937 88 S HN 0.692 nan 8.310 nan 0.000 0.490 89 A N 4.764 127.517 122.820 -0.112 0.000 1.845 89 A HA -0.038 4.282 4.320 -0.000 0.000 0.215 89 A C 0.845 178.162 177.584 -0.445 0.000 1.195 89 A CA 1.255 53.127 52.037 -0.276 0.000 0.616 89 A CB -0.357 18.483 19.000 -0.266 0.000 0.832 89 A HN 0.904 nan 8.150 nan 0.000 0.443 90 H N -0.519 118.544 119.070 -0.011 0.000 2.379 90 H HA 0.309 4.865 4.556 -0.000 0.000 0.229 90 H C -2.499 172.819 175.328 -0.017 0.000 1.423 90 H CA -1.659 54.378 56.048 -0.018 0.000 1.375 90 H CB 0.038 29.791 29.762 -0.015 0.000 1.592 90 H HN 0.490 nan 8.280 nan 0.000 0.507 91 P HA 0.275 nan 4.420 nan 0.000 0.277 91 P C -2.728 174.571 177.300 -0.002 0.000 1.271 91 P CA -1.595 61.522 63.100 0.029 0.000 0.795 91 P CB 0.568 32.273 31.700 0.008 0.000 1.101 92 P HA 0.232 nan 4.420 nan 0.000 0.268 92 P C -0.603 176.579 177.300 -0.196 0.000 1.205 92 P CA 0.325 63.325 63.100 -0.168 0.000 0.771 92 P CB 0.309 31.894 31.700 -0.192 0.000 0.858 93 K N 1.344 121.600 120.400 -0.240 0.000 2.324 93 K HA 0.294 4.614 4.320 -0.000 0.000 0.253 93 K C 0.999 177.483 176.600 -0.193 0.000 0.932 93 K CA -0.585 55.600 56.287 -0.170 0.000 0.799 93 K CB 1.439 33.876 32.500 -0.104 0.000 1.154 93 K HN 0.196 nan 8.250 nan 0.000 0.425 94 T N 1.877 116.351 114.554 -0.133 0.000 2.720 94 T HA -0.146 4.204 4.350 -0.000 0.000 0.268 94 T C 0.969 175.625 174.700 -0.075 0.000 1.037 94 T CA 1.788 63.831 62.100 -0.095 0.000 1.144 94 T CB -0.040 68.800 68.868 -0.047 0.000 0.864 94 T HN 0.564 nan 8.240 nan 0.000 0.444 95 E N 1.161 121.322 120.200 -0.065 0.000 2.265 95 E HA -0.012 4.338 4.350 -0.000 0.000 0.196 95 E C 0.996 177.565 176.600 -0.051 0.000 0.996 95 E CA 0.493 56.864 56.400 -0.048 0.000 0.832 95 E CB -0.159 29.516 29.700 -0.043 0.000 0.756 95 E HN 0.436 nan 8.360 nan 0.000 0.491 96 K N 2.119 122.475 120.400 -0.073 0.000 2.472 96 K HA -0.076 4.244 4.320 -0.000 0.000 0.280 96 K C -0.446 176.125 176.600 -0.048 0.000 1.028 96 K CA -0.113 56.133 56.287 -0.068 0.000 1.045 96 K CB 0.391 32.831 32.500 -0.100 0.000 0.902 96 K HN -0.155 nan 8.250 nan 0.000 0.478 97 D N 4.358 124.739 120.400 -0.031 0.000 2.344 97 D HA 0.042 4.682 4.640 -0.000 0.000 0.253 97 D C -0.020 176.273 176.300 -0.011 0.000 1.255 97 D CA 0.100 54.090 54.000 -0.017 0.000 0.894 97 D CB 0.535 41.327 40.800 -0.013 0.000 1.067 97 D HN 0.502 nan 8.370 nan 0.000 0.492 98 R N 1.602 122.101 120.500 -0.002 0.000 2.426 98 R HA 0.123 4.463 4.340 -0.000 0.000 0.263 98 R C 0.586 176.896 176.300 0.017 0.000 0.961 98 R CA -0.282 55.826 56.100 0.012 0.000 1.086 98 R CB 0.289 30.609 30.300 0.033 0.000 1.186 98 R HN 0.364 nan 8.270 nan 0.000 0.537 99 S N -0.282 115.424 115.700 0.010 0.000 2.687 99 S HA 0.549 5.019 4.470 -0.000 0.000 0.283 99 S C -0.148 174.456 174.600 0.007 0.000 1.170 99 S CA -0.815 57.391 58.200 0.011 0.000 1.008 99 S CB 1.462 64.667 63.200 0.009 0.000 1.026 99 S HN 0.056 nan 8.310 nan 0.000 0.541 100 L N 1.401 122.629 121.223 0.008 0.000 2.362 100 L HA 0.545 4.885 4.340 -0.000 0.000 0.275 100 L C -0.859 176.013 176.870 0.004 0.000 0.998 100 L CA -0.853 53.990 54.840 0.005 0.000 0.820 100 L CB 1.920 43.983 42.059 0.006 0.000 1.270 100 L HN 0.643 nan 8.230 nan 0.000 0.415 101 D N 2.100 122.502 120.400 0.002 0.000 2.312 101 D HA 0.678 5.318 4.640 -0.000 0.000 0.248 101 D C -1.065 175.236 176.300 0.002 0.000 1.086 101 D CA 0.036 54.037 54.000 0.002 0.000 0.948 101 D CB 1.788 42.589 40.800 0.001 0.000 1.162 101 D HN 0.085 nan 8.370 nan 0.000 0.446 102 L N 2.175 123.398 121.223 0.001 0.000 2.614 102 L HA 0.313 4.653 4.340 -0.000 0.000 0.264 102 L C -1.482 175.388 176.870 0.000 0.000 0.940 102 L CA -0.658 54.182 54.840 0.001 0.000 0.903 102 L CB 1.481 43.540 42.059 0.001 0.000 1.306 102 L HN 0.218 nan 8.230 nan 0.000 0.410 103 N N 3.072 121.772 118.700 -0.000 0.000 2.407 103 N HA 0.019 4.759 4.740 -0.000 0.000 0.250 103 N C 0.592 176.101 175.510 -0.001 0.000 1.236 103 N CA 0.038 53.088 53.050 -0.001 0.000 0.879 103 N CB 0.712 39.199 38.487 -0.001 0.000 1.088 103 N HN 0.581 nan 8.380 nan 0.000 0.450 104 D N 2.050 122.450 120.400 -0.000 0.000 2.123 104 D HA -0.152 4.488 4.640 -0.000 0.000 0.196 104 D C 1.265 177.563 176.300 -0.002 0.000 0.992 104 D CA 1.409 55.409 54.000 -0.001 0.000 0.833 104 D CB 0.258 41.058 40.800 0.000 0.000 0.954 104 D HN 0.514 nan 8.370 nan 0.000 0.455 105 K N 0.651 121.050 120.400 -0.002 0.000 2.002 105 K HA -0.132 4.188 4.320 -0.000 0.000 0.209 105 K C 2.144 178.741 176.600 -0.005 0.000 1.048 105 K CA 0.829 57.114 56.287 -0.003 0.000 0.930 105 K CB -0.108 32.391 32.500 -0.003 0.000 0.714 105 K HN 0.098 nan 8.250 nan 0.000 0.438 106 E N 0.667 120.865 120.200 -0.004 0.000 2.118 106 E HA -0.228 4.122 4.350 -0.000 0.000 0.195 106 E C 2.150 178.747 176.600 -0.005 0.000 0.992 106 E CA 1.092 57.489 56.400 -0.004 0.000 0.804 106 E CB 0.127 29.825 29.700 -0.003 0.000 0.741 106 E HN 0.154 nan 8.360 nan 0.000 0.458 107 R N 0.140 120.637 120.500 -0.005 0.000 2.062 107 R HA -0.118 4.222 4.340 -0.000 0.000 0.229 107 R C 2.254 178.549 176.300 -0.008 0.000 1.128 107 R CA 1.468 57.565 56.100 -0.005 0.000 0.960 107 R CB 0.029 30.327 30.300 -0.003 0.000 0.855 107 R HN 0.206 nan 8.270 nan 0.000 0.432 108 Q N 0.370 120.165 119.800 -0.008 0.000 2.170 108 Q HA -0.175 4.165 4.340 -0.000 0.000 0.203 108 Q C 2.093 178.083 176.000 -0.017 0.000 0.976 108 Q CA 1.187 56.983 55.803 -0.011 0.000 0.858 108 Q CB -0.141 28.592 28.738 -0.008 0.000 0.907 108 Q HN 0.235 nan 8.270 nan 0.000 0.433 109 L N 0.769 121.983 121.223 -0.015 0.000 2.046 109 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 109 L C 2.133 178.989 176.870 -0.023 0.000 1.077 109 L CA 2.084 56.913 54.840 -0.019 0.000 0.747 109 L CB -0.810 41.241 42.059 -0.013 0.000 0.896 109 L HN 0.112 nan 8.230 nan 0.000 0.432 110 A N -1.211 121.598 122.820 -0.019 0.000 1.930 110 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 110 A C 2.228 179.796 177.584 -0.027 0.000 1.175 110 A CA 1.723 53.748 52.037 -0.019 0.000 0.627 110 A CB -0.980 18.012 19.000 -0.012 0.000 0.815 110 A HN 0.312 nan 8.150 nan 0.000 0.443 111 V N 0.099 119.996 119.914 -0.028 0.000 2.295 111 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 111 V C 2.617 178.673 176.094 -0.063 0.000 1.049 111 V CA 2.315 64.594 62.300 -0.035 0.000 1.024 111 V CB -0.882 30.926 31.823 -0.026 0.000 0.648 111 V HN 0.534 nan 8.190 nan 0.000 0.447 112 R N 0.048 120.507 120.500 -0.067 0.000 2.083 112 R HA -0.163 4.177 4.340 -0.000 0.000 0.237 112 R C 2.680 178.909 176.300 -0.117 0.000 1.137 112 R CA 1.709 57.747 56.100 -0.104 0.000 0.951 112 R CB -0.667 29.588 30.300 -0.074 0.000 0.851 112 R HN 0.473 nan 8.270 nan 0.000 0.434 113 S N 0.187 115.843 115.700 -0.073 0.000 2.399 113 S HA -0.108 4.361 4.470 -0.000 0.000 0.231 113 S C 1.977 176.540 174.600 -0.062 0.000 1.022 113 S CA 1.146 59.311 58.200 -0.059 0.000 0.983 113 S CB -0.085 63.096 63.200 -0.033 0.000 0.803 113 S HN 0.452 nan 8.310 nan 0.000 0.480 114 A N 0.986 123.770 122.820 -0.060 0.000 1.968 114 A HA 0.115 4.435 4.320 -0.000 0.000 0.217 114 A C 2.037 179.578 177.584 -0.072 0.000 1.169 114 A CA 1.050 53.060 52.037 -0.045 0.000 0.638 114 A CB -0.663 18.319 19.000 -0.031 0.000 0.812 114 A HN 0.503 nan 8.150 nan 0.000 0.446 115 L N -0.097 121.039 121.223 -0.145 0.000 1.994 115 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 115 L C 2.894 179.546 176.870 -0.362 0.000 1.071 115 L CA 2.094 56.761 54.840 -0.288 0.000 0.745 115 L CB -1.175 40.599 42.059 -0.475 0.000 0.892 115 L HN 0.386 nan 8.230 nan 0.000 0.431 116 A N -0.860 121.778 122.820 -0.303 0.000 1.940 116 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 116 A C 2.395 179.979 177.584 -0.001 0.000 1.176 116 A CA 1.890 53.847 52.037 -0.134 0.000 0.631 116 A CB -1.036 17.917 19.000 -0.078 0.000 0.814 116 A HN 0.490 nan 8.150 nan 0.000 0.446 117 A N -1.240 121.573 122.820 -0.012 0.000 2.076 117 A HA -0.069 4.251 4.320 -0.000 0.000 0.220 117 A C 2.159 179.774 177.584 0.053 0.000 1.160 117 A CA 2.104 54.156 52.037 0.025 0.000 0.653 117 A CB -1.063 17.946 19.000 0.016 0.000 0.801 117 A HN 0.434 nan 8.150 nan 0.000 0.455 118 T N -0.151 114.447 114.554 0.074 0.000 2.951 118 T HA 0.116 4.466 4.350 -0.000 0.000 0.268 118 T C 1.634 176.422 174.700 0.147 0.000 1.073 118 T CA 1.129 63.304 62.100 0.124 0.000 1.134 118 T CB -0.171 68.843 68.868 0.243 0.000 0.884 118 T HN 0.538 nan 8.240 nan 0.000 0.479 119 A N 1.129 124.072 122.820 0.204 0.000 2.411 119 A HA 0.192 4.512 4.320 -0.000 0.000 0.251 119 A C 0.503 178.133 177.584 0.077 0.000 1.317 119 A CA -0.169 51.955 52.037 0.144 0.000 0.904 119 A CB 0.002 19.134 19.000 0.220 0.000 0.993 119 A HN 0.238 nan 8.150 nan 0.000 0.504 120 D N 0.107 120.548 120.400 0.069 0.000 2.404 120 D HA 0.512 5.152 4.640 -0.000 0.000 0.267 120 D C 1.162 177.512 176.300 0.083 0.000 1.194 120 D CA 0.346 54.385 54.000 0.066 0.000 0.910 120 D CB 1.005 41.843 40.800 0.063 0.000 1.090 120 D HN 0.086 nan 8.370 nan 0.000 0.511 121 A N 3.740 126.618 122.820 0.098 0.000 1.915 121 A HA -0.270 4.050 4.320 -0.000 0.000 0.220 121 A C 1.701 179.420 177.584 0.225 0.000 1.198 121 A CA 1.775 53.931 52.037 0.197 0.000 0.647 121 A CB -0.216 18.914 19.000 0.216 0.000 0.825 121 A HN 0.599 nan 8.150 nan 0.000 0.456 122 D N -0.316 120.163 120.400 0.132 0.000 2.104 122 D HA -0.140 4.500 4.640 -0.000 0.000 0.194 122 D C 2.031 178.394 176.300 0.106 0.000 0.994 122 D CA 1.314 55.373 54.000 0.098 0.000 0.830 122 D CB -0.335 40.502 40.800 0.062 0.000 0.959 122 D HN 0.482 nan 8.370 nan 0.000 0.452 123 L N 0.829 122.112 121.223 0.099 0.000 1.989 123 L HA -0.180 4.160 4.340 -0.000 0.000 0.211 123 L C 2.701 179.653 176.870 0.137 0.000 1.071 123 L CA 0.831 55.728 54.840 0.094 0.000 0.749 123 L CB -0.372 41.732 42.059 0.075 0.000 0.890 123 L HN -0.073 nan 8.230 nan 0.000 0.431 124 V N 0.002 120.016 119.914 0.166 0.000 2.380 124 V HA -0.350 3.770 4.120 -0.000 0.000 0.251 124 V C 2.632 178.956 176.094 0.383 0.000 1.063 124 V CA 1.923 64.362 62.300 0.231 0.000 1.055 124 V CB -0.967 30.920 31.823 0.107 0.000 0.657 124 V HN 0.539 nan 8.190 nan 0.000 0.455 125 A N -0.626 122.396 122.820 0.336 0.000 1.929 125 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 125 A C 2.018 179.668 177.584 0.110 0.000 1.176 125 A CA 1.533 53.687 52.037 0.195 0.000 0.628 125 A CB -0.446 18.565 19.000 0.019 0.000 0.816 125 A HN 0.521 nan 8.150 nan 0.000 0.444 126 D N -0.399 120.060 120.400 0.099 0.000 2.117 126 D HA -0.150 4.489 4.640 -0.000 0.000 0.197 126 D C 2.011 178.344 176.300 0.055 0.000 0.987 126 D CA 1.116 55.150 54.000 0.058 0.000 0.829 126 D CB -0.347 40.484 40.800 0.051 0.000 0.961 126 D HN 0.453 nan 8.370 nan 0.000 0.460 127 R N -0.202 120.353 120.500 0.092 0.000 2.211 127 R HA -0.150 4.190 4.340 -0.000 0.000 0.240 127 R C 1.278 177.563 176.300 -0.026 0.000 1.144 127 R CA 1.587 57.723 56.100 0.061 0.000 0.992 127 R CB 0.051 30.440 30.300 0.148 0.000 0.869 127 R HN 0.341 nan 8.270 nan 0.000 0.462 128 G N -1.559 107.243 108.800 0.003 0.000 2.380 128 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.197 128 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.197 128 G C -0.448 174.426 174.900 -0.043 0.000 1.001 128 G CA 0.006 45.069 45.100 -0.062 0.000 0.668 128 G HN 0.500 nan 8.290 nan 0.000 0.483 129 H N 1.705 120.838 119.070 0.105 0.000 2.948 129 H HA 0.427 4.983 4.556 -0.000 0.000 0.351 129 H C 0.034 175.475 175.328 0.189 0.000 1.079 129 H CA 0.745 56.889 56.048 0.161 0.000 1.407 129 H CB 0.620 30.509 29.762 0.212 0.000 1.373 129 H HN 0.089 nan 8.280 nan 0.000 0.605 130 E N 3.506 123.876 120.200 0.283 0.000 2.113 130 E HA 0.264 4.614 4.350 -0.000 0.000 0.273 130 E C -0.854 175.893 176.600 0.246 0.000 0.924 130 E CA -0.404 56.074 56.400 0.130 0.000 0.764 130 E CB 0.829 30.561 29.700 0.054 0.000 1.104 130 E HN 0.495 nan 8.360 nan 0.000 0.406 131 F N -0.750 119.212 119.950 0.020 0.000 2.741 131 F HA 0.465 4.992 4.527 -0.000 0.000 0.311 131 F C -0.720 175.081 175.800 0.003 0.000 1.149 131 F CA -1.030 56.973 58.000 0.004 0.000 0.930 131 F CB 1.439 40.429 39.000 -0.015 0.000 1.312 131 F HN -0.051 nan 8.300 nan 0.000 0.450 132 D N 1.901 122.394 120.400 0.154 0.000 2.886 132 D HA 0.207 4.847 4.640 -0.000 0.000 0.355 132 D C -0.780 175.609 176.300 0.148 0.000 1.274 132 D CA -0.020 54.014 54.000 0.056 0.000 0.836 132 D CB 1.041 41.859 40.800 0.031 0.000 1.109 132 D HN 0.599 nan 8.370 nan 0.000 0.488 133 R N 0.347 121.038 120.500 0.319 0.000 2.867 133 R HA 0.277 4.617 4.340 -0.000 0.000 0.268 133 R C -0.316 176.130 176.300 0.243 0.000 1.014 133 R CA -0.476 55.764 56.100 0.233 0.000 0.946 133 R CB 2.050 32.449 30.300 0.165 0.000 1.208 133 R HN -0.215 nan 8.270 nan 0.000 0.477 134 D N 0.696 121.180 120.400 0.139 0.000 2.490 134 D HA 0.020 4.660 4.640 -0.000 0.000 0.244 134 D C -0.394 175.962 176.300 0.093 0.000 0.979 134 D CA 0.741 54.812 54.000 0.118 0.000 0.924 134 D CB 0.405 41.251 40.800 0.076 0.000 1.075 134 D HN 0.492 nan 8.370 nan 0.000 0.488 135 E N 0.725 120.960 120.200 0.059 0.000 2.366 135 E HA 0.422 4.772 4.350 -0.000 0.000 0.266 135 E C -0.616 175.965 176.600 -0.032 0.000 1.051 135 E CA -0.110 56.304 56.400 0.022 0.000 0.884 135 E CB 2.326 32.053 29.700 0.044 0.000 1.006 135 E HN -0.228 nan 8.360 nan 0.000 0.417 136 V N 3.401 123.282 119.914 -0.054 0.000 3.036 136 V HA 0.245 4.365 4.120 -0.000 0.000 0.288 136 V C -2.419 173.633 176.094 -0.071 0.000 1.407 136 V CA -1.529 60.709 62.300 -0.103 0.000 0.983 136 V CB 2.484 34.212 31.823 -0.158 0.000 1.128 136 V HN 0.635 nan 8.190 nan 0.000 0.439 137 P HA 0.222 nan 4.420 nan 0.000 0.273 137 P C -0.614 176.645 177.300 -0.068 0.000 1.250 137 P CA 0.004 63.091 63.100 -0.022 0.000 0.793 137 P CB 0.905 32.735 31.700 0.217 0.000 1.011 138 V N 1.611 121.473 119.914 -0.086 0.000 2.455 138 V HA 0.101 4.221 4.120 -0.000 0.000 0.273 138 V C 0.693 176.768 176.094 -0.032 0.000 1.045 138 V CA -0.254 61.972 62.300 -0.123 0.000 0.976 138 V CB 0.942 32.621 31.823 -0.239 0.000 0.993 138 V HN 0.234 nan 8.190 nan 0.000 0.475 139 V N 6.143 126.065 119.914 0.013 0.000 2.532 139 V HA 0.611 4.731 4.120 -0.000 0.000 0.295 139 V C -0.008 176.137 176.094 0.085 0.000 1.041 139 V CA -0.337 61.990 62.300 0.046 0.000 0.926 139 V CB 1.931 33.755 31.823 0.002 0.000 0.992 139 V HN 0.629 nan 8.190 nan 0.000 0.457 140 V N 2.503 122.446 119.914 0.048 0.000 3.078 140 V HA 0.508 4.628 4.120 -0.000 0.000 0.311 140 V C 0.100 176.246 176.094 0.087 0.000 1.138 140 V CA -0.760 61.576 62.300 0.059 0.000 1.007 140 V CB 2.660 34.441 31.823 -0.070 0.000 1.045 140 V HN 0.991 nan 8.190 nan 0.000 0.432 141 S N 0.476 116.242 115.700 0.110 0.000 2.573 141 S HA 0.067 4.537 4.470 -0.000 0.000 0.277 141 S C 0.511 175.198 174.600 0.146 0.000 1.346 141 S CA -0.235 58.029 58.200 0.106 0.000 1.034 141 S CB 0.422 63.679 63.200 0.094 0.000 0.879 141 S HN 0.725 nan 8.310 nan 0.000 0.528 142 D N 0.699 121.171 120.400 0.120 0.000 2.384 142 D HA -0.045 4.595 4.640 -0.000 0.000 0.222 142 D C 0.692 177.074 176.300 0.137 0.000 0.976 142 D CA 0.640 54.721 54.000 0.134 0.000 0.915 142 D CB -0.302 40.554 40.800 0.093 0.000 0.896 142 D HN 0.575 nan 8.370 nan 0.000 0.523 143 D N -0.271 120.208 120.400 0.131 0.000 2.312 143 D HA -0.121 4.519 4.640 -0.000 0.000 0.211 143 D C 1.652 178.027 176.300 0.125 0.000 0.964 143 D CA 0.063 54.123 54.000 0.101 0.000 0.877 143 D CB -0.265 40.585 40.800 0.084 0.000 0.924 143 D HN 0.238 nan 8.370 nan 0.000 0.515 144 F N 2.156 122.131 119.950 0.042 0.000 2.161 144 F HA -0.146 4.381 4.527 -0.000 0.000 0.300 144 F C 1.893 177.707 175.800 0.024 0.000 1.089 144 F CA 1.245 59.271 58.000 0.042 0.000 1.282 144 F CB 0.031 39.074 39.000 0.072 0.000 1.010 144 F HN -0.124 nan 8.300 nan 0.000 0.485 145 E N -0.304 119.908 120.200 0.019 0.000 2.463 145 E HA -0.172 4.178 4.350 -0.000 0.000 0.201 145 E C 0.926 177.447 176.600 -0.132 0.000 1.045 145 E CA 0.832 57.183 56.400 -0.082 0.000 0.872 145 E CB -0.196 29.525 29.700 0.035 0.000 0.797 145 E HN 0.547 nan 8.360 nan 0.000 0.538 146 D N -0.082 120.247 120.400 -0.117 0.000 2.379 146 D HA 0.078 4.718 4.640 -0.000 0.000 0.208 146 D C 0.747 176.966 176.300 -0.135 0.000 1.065 146 D CA 0.058 54.000 54.000 -0.096 0.000 0.848 146 D CB 0.521 41.295 40.800 -0.043 0.000 0.949 146 D HN 0.113 nan 8.370 nan 0.000 0.509 147 L N 0.448 121.537 121.223 -0.223 0.000 2.482 147 L HA 0.032 4.372 4.340 -0.000 0.000 0.273 147 L C 1.472 178.222 176.870 -0.200 0.000 1.228 147 L CA -0.139 54.571 54.840 -0.216 0.000 0.827 147 L CB 1.098 42.965 42.059 -0.319 0.000 1.099 147 L HN -0.197 nan 8.230 nan 0.000 0.494 148 V N -1.276 118.551 119.914 -0.146 0.000 3.165 148 V HA 0.095 4.215 4.120 -0.000 0.000 0.231 148 V C 0.321 176.349 176.094 -0.109 0.000 1.365 148 V CA 0.162 62.390 62.300 -0.121 0.000 1.286 148 V CB 0.511 32.284 31.823 -0.084 0.000 1.081 148 V HN 0.573 nan 8.190 nan 0.000 0.477 149 K N 1.345 121.692 120.400 -0.089 0.000 2.249 149 K HA 0.333 4.653 4.320 -0.000 0.000 0.280 149 K C 1.099 177.653 176.600 -0.078 0.000 1.033 149 K CA 0.080 56.324 56.287 -0.070 0.000 0.946 149 K CB 1.284 33.755 32.500 -0.048 0.000 1.005 149 K HN 0.183 nan 8.250 nan 0.000 0.469 150 T N 2.158 116.672 114.554 -0.068 0.000 2.652 150 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 150 T C 1.643 176.324 174.700 -0.032 0.000 1.039 150 T CA 1.300 63.363 62.100 -0.062 0.000 1.153 150 T CB 0.058 68.900 68.868 -0.044 0.000 0.863 150 T HN 0.475 nan 8.240 nan 0.000 0.428 151 Q N 0.851 120.637 119.800 -0.023 0.000 2.197 151 Q HA -0.188 4.152 4.340 -0.000 0.000 0.207 151 Q C 2.207 178.200 176.000 -0.010 0.000 0.984 151 Q CA 1.310 57.105 55.803 -0.013 0.000 0.869 151 Q CB -0.304 28.424 28.738 -0.016 0.000 0.906 151 Q HN 0.670 nan 8.270 nan 0.000 0.426 152 E N -0.124 120.066 120.200 -0.016 0.000 2.150 152 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 152 E C 1.993 178.612 176.600 0.031 0.000 0.985 152 E CA 0.791 57.189 56.400 -0.003 0.000 0.814 152 E CB 0.216 29.904 29.700 -0.021 0.000 0.752 152 E HN 0.111 nan 8.360 nan 0.000 0.466 153 V N 0.449 120.380 119.914 0.029 0.000 2.719 153 V HA -0.157 3.963 4.120 -0.000 0.000 0.252 153 V C 2.155 178.324 176.094 0.125 0.000 1.065 153 V CA 0.783 63.151 62.300 0.113 0.000 1.086 153 V CB 0.059 31.913 31.823 0.052 0.000 0.700 153 V HN 0.119 nan 8.190 nan 0.000 0.467 154 V N -0.229 119.725 119.914 0.067 0.000 2.261 154 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 154 V C 2.586 178.666 176.094 -0.023 0.000 1.047 154 V CA 2.396 64.718 62.300 0.038 0.000 1.015 154 V CB -0.764 31.044 31.823 -0.025 0.000 0.642 154 V HN 0.545 nan 8.190 nan 0.000 0.446 155 S N 0.082 115.770 115.700 -0.020 0.000 2.359 155 S HA -0.244 4.226 4.470 -0.000 0.000 0.223 155 S C 1.916 176.527 174.600 0.018 0.000 1.039 155 S CA 2.109 60.297 58.200 -0.019 0.000 1.042 155 S CB -0.548 62.651 63.200 -0.001 0.000 0.915 155 S HN 0.437 nan 8.310 nan 0.000 0.439 156 L N 1.769 123.030 121.223 0.063 0.000 2.042 156 L HA -0.037 4.303 4.340 -0.000 0.000 0.210 156 L C 1.949 178.860 176.870 0.069 0.000 1.076 156 L CA 1.650 56.541 54.840 0.085 0.000 0.749 156 L CB -0.693 41.458 42.059 0.153 0.000 0.893 156 L HN 0.314 nan 8.230 nan 0.000 0.432 157 L N -0.932 120.353 121.223 0.104 0.000 2.141 157 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 157 L C 2.473 179.399 176.870 0.094 0.000 1.094 157 L CA 1.271 56.183 54.840 0.120 0.000 0.763 157 L CB -0.547 41.654 42.059 0.238 0.000 0.908 157 L HN 0.371 nan 8.230 nan 0.000 0.437 158 E N 0.226 120.450 120.200 0.041 0.000 2.107 158 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 158 E C 2.291 178.904 176.600 0.022 0.000 0.982 158 E CA 1.009 57.418 56.400 0.015 0.000 0.809 158 E CB -0.108 29.537 29.700 -0.092 0.000 0.756 158 E HN 0.475 nan 8.360 nan 0.000 0.459 159 A N 1.010 123.839 122.820 0.015 0.000 2.015 159 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 159 A C 1.942 179.526 177.584 -0.001 0.000 1.163 159 A CA 0.813 52.861 52.037 0.019 0.000 0.646 159 A CB -0.265 18.754 19.000 0.032 0.000 0.806 159 A HN 0.134 nan 8.150 nan 0.000 0.448 160 L N -0.348 120.856 121.223 -0.031 0.000 2.629 160 L HA 0.079 4.419 4.340 -0.000 0.000 0.230 160 L C -0.324 176.512 176.870 -0.057 0.000 1.151 160 L CA -0.049 54.721 54.840 -0.116 0.000 0.924 160 L CB -0.300 41.638 42.059 -0.201 0.000 1.137 160 L HN 0.332 nan 8.230 nan 0.000 0.457 161 D N -0.478 119.930 120.400 0.013 0.000 2.811 161 D HA -0.174 4.466 4.640 -0.000 0.000 0.231 161 D C 0.981 177.335 176.300 0.090 0.000 1.157 161 D CA 0.657 54.691 54.000 0.057 0.000 0.716 161 D CB -1.103 39.729 40.800 0.053 0.000 1.077 161 D HN 0.205 nan 8.370 nan 0.000 0.428 162 V N -0.837 119.124 119.914 0.079 0.000 3.612 162 V HA -0.048 4.072 4.120 -0.000 0.000 0.268 162 V C 1.861 178.026 176.094 0.119 0.000 1.365 162 V CA 0.529 62.875 62.300 0.078 0.000 1.044 162 V CB 0.301 32.102 31.823 -0.037 0.000 0.820 162 V HN 0.280 nan 8.190 nan 0.000 0.444 163 H N 1.918 121.021 119.070 0.055 0.000 2.457 163 H HA -0.134 4.422 4.556 -0.000 0.000 0.297 163 H C 2.098 177.470 175.328 0.073 0.000 1.092 163 H CA 1.634 57.723 56.048 0.068 0.000 1.309 163 H CB 0.088 29.885 29.762 0.058 0.000 1.382 163 H HN 0.391 nan 8.280 nan 0.000 0.535 164 A N -0.061 122.789 122.820 0.050 0.000 2.076 164 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 164 A C 2.111 179.680 177.584 -0.025 0.000 1.160 164 A CA 1.862 53.901 52.037 0.003 0.000 0.653 164 A CB -0.454 18.580 19.000 0.057 0.000 0.801 164 A HN 0.602 nan 8.150 nan 0.000 0.455 165 D N -0.369 120.038 120.400 0.013 0.000 2.183 165 D HA -0.026 4.614 4.640 -0.000 0.000 0.203 165 D C 1.627 177.919 176.300 -0.014 0.000 0.969 165 D CA 0.804 54.836 54.000 0.053 0.000 0.842 165 D CB -0.171 40.710 40.800 0.134 0.000 0.957 165 D HN 0.494 nan 8.370 nan 0.000 0.484 166 I N 0.270 120.771 120.570 -0.116 0.000 2.546 166 I HA -0.144 4.026 4.170 -0.000 0.000 0.255 166 I C 1.344 177.367 176.117 -0.157 0.000 1.163 166 I CA 0.629 61.848 61.300 -0.135 0.000 1.457 166 I CB -0.081 37.794 38.000 -0.209 0.000 1.092 166 I HN -0.067 nan 8.210 nan 0.000 0.434 167 D N 0.673 120.946 120.400 -0.211 0.000 2.144 167 D HA -0.156 4.484 4.640 -0.000 0.000 0.200 167 D C 2.169 178.441 176.300 -0.046 0.000 0.978 167 D CA 0.844 54.777 54.000 -0.111 0.000 0.833 167 D CB -0.186 40.567 40.800 -0.078 0.000 0.961 167 D HN 0.215 nan 8.370 nan 0.000 0.470 168 R N 0.671 121.149 120.500 -0.036 0.000 2.073 168 R HA -0.055 4.285 4.340 -0.000 0.000 0.234 168 R C 1.910 178.203 176.300 -0.011 0.000 1.134 168 R CA 1.507 57.598 56.100 -0.015 0.000 0.952 168 R CB -0.158 30.140 30.300 -0.005 0.000 0.850 168 R HN 0.088 nan 8.270 nan 0.000 0.433 169 A N 0.294 123.109 122.820 -0.008 0.000 2.168 169 A HA -0.089 4.231 4.320 -0.000 0.000 0.215 169 A C 0.948 178.535 177.584 0.004 0.000 1.152 169 A CA 0.943 52.982 52.037 0.003 0.000 0.716 169 A CB -0.150 18.861 19.000 0.018 0.000 0.794 169 A HN 0.356 nan 8.150 nan 0.000 0.465 170 D N 1.044 121.442 120.400 -0.004 0.000 3.008 170 D HA 0.144 4.784 4.640 -0.000 0.000 0.242 170 D C -0.521 175.785 176.300 0.009 0.000 1.222 170 D CA 0.232 54.233 54.000 0.002 0.000 0.883 170 D CB -0.535 40.265 40.800 0.000 0.000 1.110 170 D HN 0.527 nan 8.370 nan 0.000 0.455 171 E N -0.068 120.141 120.200 0.014 0.000 2.361 171 E HA 0.144 4.494 4.350 -0.000 0.000 0.270 171 E C -0.539 176.084 176.600 0.039 0.000 0.911 171 E CA -0.595 55.820 56.400 0.024 0.000 0.818 171 E CB 1.217 30.928 29.700 0.017 0.000 1.332 171 E HN 0.155 nan 8.360 nan 0.000 0.402 172 T N 0.245 114.836 114.554 0.061 0.000 2.910 172 T HA 0.332 4.682 4.350 -0.000 0.000 0.293 172 T C 0.026 174.797 174.700 0.119 0.000 1.015 172 T CA -0.748 61.417 62.100 0.110 0.000 1.094 172 T CB 1.686 70.655 68.868 0.168 0.000 0.968 172 T HN 0.265 nan 8.240 nan 0.000 0.521 173 K N 2.643 123.107 120.400 0.107 0.000 2.206 173 K HA 0.456 4.776 4.320 -0.000 0.000 0.264 173 K C -0.896 175.712 176.600 0.013 0.000 0.967 173 K CA -0.900 55.418 56.287 0.051 0.000 0.844 173 K CB 0.981 33.495 32.500 0.023 0.000 1.099 173 K HN 0.705 nan 8.250 nan 0.000 0.441 174 I N 5.373 125.910 120.570 -0.056 0.000 2.287 174 I HA 0.117 4.287 4.170 -0.000 0.000 0.290 174 I C 0.057 176.095 176.117 -0.131 0.000 1.069 174 I CA -0.502 60.679 61.300 -0.197 0.000 1.237 174 I CB 0.846 38.718 38.000 -0.213 0.000 1.418 174 I HN 0.493 nan 8.210 nan 0.000 0.481 175 K N 4.426 124.750 120.400 -0.126 0.000 2.440 175 K HA 0.315 4.635 4.320 -0.000 0.000 0.270 175 K C 0.260 176.814 176.600 -0.077 0.000 0.980 175 K CA -0.262 55.977 56.287 -0.080 0.000 0.953 175 K CB 0.536 32.997 32.500 -0.065 0.000 0.925 175 K HN 0.653 nan 8.250 nan 0.000 0.497 176 A N 1.535 124.323 122.820 -0.053 0.000 2.316 176 A HA 0.683 5.003 4.320 -0.000 0.000 0.284 176 A C 0.434 177.993 177.584 -0.042 0.000 1.115 176 A CA 0.390 52.400 52.037 -0.045 0.000 0.812 176 A CB 0.435 19.415 19.000 -0.033 0.000 1.064 176 A HN 0.813 nan 8.150 nan 0.000 0.489 177 G N 0.264 109.040 108.800 -0.039 0.000 2.525 177 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.685 177 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.685 177 G C -0.005 174.871 174.900 -0.039 0.000 1.290 177 G CA -0.043 45.036 45.100 -0.035 0.000 0.915 177 G HN 0.743 nan 8.290 nan 0.000 0.548 178 Q N 0.011 119.790 119.800 -0.034 0.000 2.415 178 Q HA 0.144 4.484 4.340 -0.000 0.000 0.206 178 Q C 2.450 178.427 176.000 -0.038 0.000 0.946 178 Q CA 0.755 56.538 55.803 -0.035 0.000 0.951 178 Q CB 0.099 28.819 28.738 -0.029 0.000 1.026 178 Q HN 0.920 nan 8.270 nan 0.000 0.510 179 G N 0.746 109.522 108.800 -0.040 0.000 2.450 179 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.220 179 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.220 179 G C 1.403 176.280 174.900 -0.038 0.000 1.130 179 G CA 1.106 46.183 45.100 -0.038 0.000 0.760 179 G HN 0.395 nan 8.290 nan 0.000 0.557 180 S N 0.974 116.643 115.700 -0.052 0.000 2.387 180 S HA -0.069 4.401 4.470 -0.000 0.000 0.230 180 S C 2.606 177.186 174.600 -0.034 0.000 1.035 180 S CA 1.810 59.974 58.200 -0.059 0.000 1.014 180 S CB -0.434 62.718 63.200 -0.081 0.000 0.836 180 S HN 0.617 nan 8.310 nan 0.000 0.466 181 A N 0.895 123.697 122.820 -0.030 0.000 2.119 181 A HA 0.126 4.446 4.320 -0.000 0.000 0.217 181 A C 1.947 179.522 177.584 -0.016 0.000 1.153 181 A CA 0.670 52.695 52.037 -0.021 0.000 0.692 181 A CB -0.243 18.745 19.000 -0.021 0.000 0.799 181 A HN 0.656 nan 8.150 nan 0.000 0.458 182 R N -1.462 119.027 120.500 -0.019 0.000 2.586 182 R HA 0.329 4.669 4.340 -0.000 0.000 0.336 182 R C 0.925 177.221 176.300 -0.007 0.000 1.060 182 R CA 0.401 56.491 56.100 -0.017 0.000 1.079 182 R CB 0.190 30.472 30.300 -0.029 0.000 1.317 182 R HN 0.539 nan 8.270 nan 0.000 0.568 183 G N 1.904 110.706 108.800 0.003 0.000 2.157 183 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.248 183 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.248 183 G C 0.409 175.329 174.900 0.033 0.000 0.979 183 G CA -0.275 44.838 45.100 0.022 0.000 0.650 183 G HN 0.347 nan 8.290 nan 0.000 0.529 184 R N 0.102 120.609 120.500 0.012 0.000 3.335 184 R HA 0.343 4.683 4.340 -0.000 0.000 0.337 184 R C 1.564 177.856 176.300 -0.014 0.000 1.283 184 R CA 0.068 56.176 56.100 0.014 0.000 1.246 184 R CB 0.419 30.717 30.300 -0.003 0.000 1.464 184 R HN 0.336 nan 8.270 nan 0.000 0.607 185 K N 0.259 120.644 120.400 -0.025 0.000 2.103 185 K HA -0.023 4.297 4.320 -0.000 0.000 0.204 185 K C -0.224 176.178 176.600 -0.329 0.000 1.052 185 K CA 1.197 57.360 56.287 -0.207 0.000 0.945 185 K CB 0.276 32.593 32.500 -0.305 0.000 0.722 185 K HN 0.097 nan 8.250 nan 0.000 0.443 186 Y N -0.093 120.204 120.300 -0.005 0.000 2.534 186 Y HA 0.400 4.950 4.550 -0.000 0.000 0.329 186 Y C -0.157 175.741 175.900 -0.004 0.000 1.154 186 Y CA -1.022 57.076 58.100 -0.004 0.000 1.192 186 Y CB 1.461 39.920 38.460 -0.002 0.000 1.275 186 Y HN 0.006 nan 8.280 nan 0.000 0.491 187 R N 0.762 121.363 120.500 0.170 0.000 2.664 187 R HA 0.700 5.040 4.340 -0.000 0.000 0.266 187 R C -1.955 174.392 176.300 0.078 0.000 1.046 187 R CA -1.003 55.151 56.100 0.090 0.000 0.885 187 R CB 1.641 31.968 30.300 0.045 0.000 1.254 187 R HN 0.843 nan 8.270 nan 0.000 0.465 188 R N 1.214 121.745 120.500 0.051 0.000 2.739 188 R HA 0.653 4.993 4.340 -0.000 0.000 0.271 188 R C -2.715 173.596 176.300 0.019 0.000 1.010 188 R CA -2.053 54.069 56.100 0.037 0.000 0.897 188 R CB 1.444 31.767 30.300 0.038 0.000 1.236 188 R HN 0.516 nan 8.270 nan 0.000 0.466 189 P HA 0.081 nan 4.420 nan 0.000 0.268 189 P C -1.000 176.300 177.300 0.001 0.000 1.208 189 P CA -0.129 62.965 63.100 -0.011 0.000 0.777 189 P CB 0.625 32.311 31.700 -0.023 0.000 0.875 190 A N 1.736 124.550 122.820 -0.010 0.000 2.289 190 A HA 0.528 4.848 4.320 -0.000 0.000 0.298 190 A C 0.789 178.418 177.584 0.074 0.000 1.208 190 A CA -0.042 52.015 52.037 0.033 0.000 0.845 190 A CB 0.028 19.052 19.000 0.040 0.000 1.125 190 A HN 0.577 nan 8.150 nan 0.000 0.517 191 S N 3.288 119.055 115.700 0.113 0.000 3.339 191 S HA 0.620 5.090 4.470 -0.000 0.000 0.221 191 S C 0.410 175.082 174.600 0.121 0.000 1.059 191 S CA -0.514 57.787 58.200 0.167 0.000 1.365 191 S CB -0.598 62.665 63.200 0.104 0.000 1.065 191 S HN 0.563 nan 8.310 nan 0.000 0.618 192 I N 1.744 122.317 120.570 0.004 0.000 2.754 192 I HA 0.227 4.397 4.170 -0.000 0.000 0.285 192 I C -0.504 175.472 176.117 -0.236 0.000 1.166 192 I CA -0.301 60.856 61.300 -0.238 0.000 1.417 192 I CB 0.392 38.115 38.000 -0.462 0.000 1.382 192 I HN 0.382 nan 8.210 nan 0.000 0.588 193 L N 7.304 128.295 121.223 -0.388 0.000 2.298 193 L HA 0.484 4.824 4.340 -0.000 0.000 0.284 193 L C -1.206 175.406 176.870 -0.431 0.000 1.013 193 L CA 0.100 54.788 54.840 -0.253 0.000 0.824 193 L CB 0.569 42.500 42.059 -0.212 0.000 1.221 193 L HN 0.203 nan 8.230 nan 0.000 0.418 194 F N 5.198 125.082 119.950 -0.110 0.000 2.391 194 F HA 0.478 5.005 4.527 -0.000 0.000 0.359 194 F C 0.136 175.866 175.800 -0.116 0.000 1.122 194 F CA -0.660 57.278 58.000 -0.102 0.000 1.120 194 F CB 1.367 40.408 39.000 0.068 0.000 1.142 194 F HN 0.111 nan 8.300 nan 0.000 0.483 195 V N 3.517 123.358 119.914 -0.121 0.000 2.328 195 V HA 0.392 4.512 4.120 -0.000 0.000 0.278 195 V C 0.277 176.399 176.094 0.047 0.000 1.021 195 V CA -0.610 61.616 62.300 -0.124 0.000 0.838 195 V CB 0.884 32.443 31.823 -0.439 0.000 0.999 195 V HN 0.914 nan 8.190 nan 0.000 0.447 196 T N 1.155 115.782 114.554 0.121 0.000 2.864 196 T HA 0.443 4.793 4.350 -0.000 0.000 0.276 196 T C 0.948 175.722 174.700 0.124 0.000 1.006 196 T CA 0.214 62.413 62.100 0.165 0.000 0.970 196 T CB 1.858 70.836 68.868 0.184 0.000 1.420 196 T HN 0.400 nan 8.240 nan 0.000 0.601 197 S N -1.250 114.518 115.700 0.114 0.000 2.807 197 S HA 0.112 4.582 4.470 -0.000 0.000 0.247 197 S C 1.228 175.867 174.600 0.066 0.000 1.078 197 S CA 0.191 58.446 58.200 0.091 0.000 0.867 197 S CB -0.355 62.900 63.200 0.091 0.000 0.797 197 S HN 0.673 nan 8.310 nan 0.000 0.515 198 D N 1.270 121.705 120.400 0.058 0.000 2.149 198 D HA 0.174 4.814 4.640 -0.000 0.000 0.206 198 D C 0.119 176.437 176.300 0.030 0.000 0.967 198 D CA 0.922 54.945 54.000 0.039 0.000 0.848 198 D CB 0.218 41.036 40.800 0.030 0.000 0.998 198 D HN 0.570 nan 8.370 nan 0.000 0.474 199 E N -0.171 120.046 120.200 0.029 0.000 2.372 199 E HA 0.359 4.709 4.350 -0.000 0.000 0.279 199 E C -2.777 173.836 176.600 0.022 0.000 0.946 199 E CA -1.890 54.521 56.400 0.018 0.000 0.769 199 E CB 2.506 32.206 29.700 0.000 0.000 1.230 199 E HN -0.213 nan 8.360 nan 0.000 0.442 200 P HA -0.081 nan 4.420 nan 0.000 0.266 200 P C -0.423 176.874 177.300 -0.004 0.000 1.193 200 P CA 0.061 63.177 63.100 0.027 0.000 0.770 200 P CB 0.504 32.215 31.700 0.018 0.000 0.836 201 S N 1.574 117.274 115.700 0.000 0.000 2.429 201 S HA 0.039 4.509 4.470 -0.000 0.000 0.292 201 S C 1.132 175.651 174.600 -0.137 0.000 1.183 201 S CA -0.056 58.082 58.200 -0.103 0.000 1.088 201 S CB -0.757 62.373 63.200 -0.117 0.000 1.018 201 S HN 0.373 nan 8.310 nan 0.000 0.511 202 T N 5.191 119.664 114.554 -0.135 0.000 2.821 202 T HA -0.055 4.295 4.350 -0.000 0.000 0.267 202 T C 2.139 176.751 174.700 -0.148 0.000 1.046 202 T CA 1.285 63.316 62.100 -0.115 0.000 1.139 202 T CB -0.402 68.409 68.868 -0.095 0.000 0.871 202 T HN 0.772 nan 8.240 nan 0.000 0.454 203 A N 1.186 123.881 122.820 -0.208 0.000 1.969 203 A HA 0.285 4.605 4.320 -0.000 0.000 0.218 203 A C 2.482 179.923 177.584 -0.238 0.000 1.169 203 A CA 1.604 53.510 52.037 -0.219 0.000 0.635 203 A CB -0.715 18.117 19.000 -0.281 0.000 0.810 203 A HN 0.519 nan 8.150 nan 0.000 0.445 204 A N 0.212 122.833 122.820 -0.332 0.000 2.063 204 A HA 0.086 4.406 4.320 -0.000 0.000 0.211 204 A C 2.073 179.477 177.584 -0.300 0.000 1.177 204 A CA 0.811 52.567 52.037 -0.468 0.000 0.759 204 A CB -0.375 17.962 19.000 -1.105 0.000 0.857 204 A HN 0.647 nan 8.150 nan 0.000 0.468 205 R N 0.308 120.698 120.500 -0.184 0.000 2.133 205 R HA -0.215 4.125 4.340 -0.000 0.000 0.247 205 R C 1.441 177.719 176.300 -0.038 0.000 1.151 205 R CA 2.149 58.205 56.100 -0.074 0.000 0.971 205 R CB -0.734 29.537 30.300 -0.049 0.000 0.866 205 R HN 0.398 nan 8.270 nan 0.000 0.447 206 N N 0.178 118.848 118.700 -0.050 0.000 2.515 206 N HA 0.079 4.819 4.740 -0.000 0.000 0.185 206 N C -0.107 175.400 175.510 -0.005 0.000 1.109 206 N CA 0.013 53.048 53.050 -0.025 0.000 0.903 206 N CB 0.075 38.544 38.487 -0.030 0.000 0.969 206 N HN 0.171 nan 8.380 nan 0.000 0.450 207 L N 1.110 122.334 121.223 0.001 0.000 2.525 207 L HA 0.075 4.415 4.340 -0.000 0.000 0.278 207 L C 0.620 177.524 176.870 0.057 0.000 1.218 207 L CA -0.690 54.177 54.840 0.044 0.000 0.878 207 L CB 0.214 42.324 42.059 0.085 0.000 1.127 207 L HN 0.113 nan 8.230 nan 0.000 0.492 208 A N 3.089 125.937 122.820 0.046 0.000 2.573 208 A HA 0.319 4.639 4.320 -0.000 0.000 0.250 208 A C 1.374 178.989 177.584 0.052 0.000 1.049 208 A CA 0.605 52.663 52.037 0.035 0.000 0.767 208 A CB -0.528 18.483 19.000 0.019 0.000 0.965 208 A HN 1.187 nan 8.150 nan 0.000 0.514 209 G N 1.237 110.066 108.800 0.050 0.000 2.189 209 G HA2 0.072 4.032 3.960 -0.000 0.000 0.267 209 G HA3 0.072 4.032 3.960 -0.000 0.000 0.267 209 G C 0.641 175.596 174.900 0.092 0.000 0.975 209 G CA 0.701 45.837 45.100 0.060 0.000 0.644 209 G HN 2.279 nan 8.290 nan 0.000 0.537 210 A N 0.029 122.923 122.820 0.123 0.000 2.440 210 A HA 0.558 4.878 4.320 -0.000 0.000 0.251 210 A C 0.037 177.716 177.584 0.159 0.000 1.089 210 A CA 0.223 52.383 52.037 0.204 0.000 0.779 210 A CB 0.443 19.614 19.000 0.285 0.000 1.022 210 A HN 0.271 nan 8.150 nan 0.000 0.492 211 D N 0.937 121.445 120.400 0.180 0.000 2.498 211 D HA 0.473 5.113 4.640 -0.000 0.000 0.247 211 D C -0.656 175.749 176.300 0.174 0.000 1.070 211 D CA -0.024 54.050 54.000 0.122 0.000 0.842 211 D CB 2.141 42.981 40.800 0.067 0.000 1.361 211 D HN 0.460 nan 8.370 nan 0.000 0.484 212 V N -1.016 118.971 119.914 0.121 0.000 2.581 212 V HA 0.998 5.118 4.120 -0.000 0.000 0.303 212 V C -0.401 175.735 176.094 0.070 0.000 1.041 212 V CA -0.553 61.825 62.300 0.130 0.000 0.907 212 V CB 1.306 33.178 31.823 0.082 0.000 0.994 212 V HN 0.690 nan 8.190 nan 0.000 0.442 213 A N 2.621 125.478 122.820 0.061 0.000 2.583 213 A HA 0.901 5.221 4.320 -0.000 0.000 0.289 213 A C -0.386 177.217 177.584 0.033 0.000 1.151 213 A CA -0.633 51.420 52.037 0.027 0.000 0.695 213 A CB 1.854 20.850 19.000 -0.006 0.000 1.290 213 A HN 0.908 nan 8.150 nan 0.000 0.419 214 T N 0.672 115.244 114.554 0.030 0.000 2.829 214 T HA 0.530 4.880 4.350 -0.000 0.000 0.280 214 T C 1.371 176.100 174.700 0.048 0.000 0.999 214 T CA 0.370 62.497 62.100 0.044 0.000 0.983 214 T CB 1.517 70.410 68.868 0.042 0.000 0.968 214 T HN 1.394 nan 8.240 nan 0.000 0.446 215 A N 2.586 125.451 122.820 0.076 0.000 1.958 215 A HA -0.140 4.180 4.320 -0.000 0.000 0.221 215 A C 2.402 180.032 177.584 0.077 0.000 1.178 215 A CA 2.590 54.690 52.037 0.104 0.000 0.642 215 A CB -0.930 18.154 19.000 0.140 0.000 0.816 215 A HN 0.892 nan 8.150 nan 0.000 0.453 216 S N -0.064 115.672 115.700 0.059 0.000 2.453 216 S HA -0.104 4.366 4.470 -0.000 0.000 0.231 216 S C 1.212 175.832 174.600 0.034 0.000 1.005 216 S CA 1.201 59.427 58.200 0.045 0.000 0.949 216 S CB -0.255 62.968 63.200 0.038 0.000 0.774 216 S HN 0.851 nan 8.310 nan 0.000 0.510 217 E N 0.252 120.471 120.200 0.031 0.000 2.810 217 E HA 0.342 4.692 4.350 -0.000 0.000 0.214 217 E C -0.105 176.506 176.600 0.017 0.000 0.980 217 E CA -0.451 55.962 56.400 0.022 0.000 1.159 217 E CB 0.387 30.099 29.700 0.019 0.000 1.047 217 E HN 0.241 nan 8.360 nan 0.000 0.484 218 V N 2.897 122.823 119.914 0.019 0.000 2.540 218 V HA 0.086 4.206 4.120 -0.000 0.000 0.297 218 V C -0.445 175.651 176.094 0.003 0.000 1.024 218 V CA 0.049 62.352 62.300 0.006 0.000 1.105 218 V CB -0.054 31.767 31.823 -0.004 0.000 0.938 218 V HN 0.541 nan 8.190 nan 0.000 0.482 219 N N 3.799 122.498 118.700 -0.002 0.000 2.671 219 N HA 0.410 5.150 4.740 -0.000 0.000 0.303 219 N C 0.706 176.212 175.510 -0.007 0.000 1.277 219 N CA -0.052 52.997 53.050 -0.002 0.000 0.933 219 N CB 0.415 38.903 38.487 0.001 0.000 1.190 219 N HN 0.430 nan 8.380 nan 0.000 0.600 220 T N -0.564 113.987 114.554 -0.006 0.000 2.788 220 T HA -0.099 4.251 4.350 -0.000 0.000 0.268 220 T C 1.157 175.855 174.700 -0.003 0.000 1.044 220 T CA 1.295 63.391 62.100 -0.007 0.000 1.139 220 T CB -0.314 68.551 68.868 -0.005 0.000 0.867 220 T HN 0.490 nan 8.240 nan 0.000 0.454 221 E N 1.187 121.388 120.200 0.000 0.000 2.072 221 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 221 E C 2.004 178.607 176.600 0.004 0.000 0.985 221 E CA 1.547 57.950 56.400 0.004 0.000 0.801 221 E CB -0.152 29.552 29.700 0.007 0.000 0.750 221 E HN 0.715 nan 8.360 nan 0.000 0.452 222 D N 0.321 120.720 120.400 -0.003 0.000 2.194 222 D HA -0.137 4.503 4.640 -0.000 0.000 0.204 222 D C 1.729 178.016 176.300 -0.022 0.000 0.964 222 D CA 0.387 54.381 54.000 -0.009 0.000 0.846 222 D CB -0.206 40.584 40.800 -0.016 0.000 0.962 222 D HN 0.047 nan 8.370 nan 0.000 0.490 223 L N 0.202 121.411 121.223 -0.023 0.000 2.109 223 L HA 0.249 4.589 4.340 -0.000 0.000 0.207 223 L C 1.147 178.015 176.870 -0.003 0.000 1.086 223 L CA 0.839 55.664 54.840 -0.025 0.000 0.760 223 L CB -0.622 41.424 42.059 -0.021 0.000 0.910 223 L HN 0.178 nan 8.230 nan 0.000 0.437 224 A N -0.052 122.773 122.820 0.007 0.000 3.317 224 A HA 0.471 4.791 4.320 -0.000 0.000 0.307 224 A C -2.429 175.169 177.584 0.023 0.000 1.003 224 A CA -1.020 51.029 52.037 0.021 0.000 0.882 224 A CB -0.337 18.672 19.000 0.014 0.000 1.136 224 A HN -0.031 nan 8.150 nan 0.000 0.488 225 P HA 0.066 nan 4.420 nan 0.000 0.258 225 P C 1.094 178.404 177.300 0.018 0.000 1.172 225 P CA 2.277 65.391 63.100 0.024 0.000 0.762 225 P CB 0.395 32.115 31.700 0.033 0.000 0.764 226 G N 3.217 112.025 108.800 0.012 0.000 2.159 226 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.256 226 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.256 226 G C 0.845 175.750 174.900 0.008 0.000 0.977 226 G CA 0.272 45.377 45.100 0.008 0.000 0.652 226 G HN 1.026 nan 8.290 nan 0.000 0.531 227 G N -1.383 107.424 108.800 0.010 0.000 2.195 227 G HA2 0.213 4.173 3.960 -0.000 0.000 0.246 227 G HA3 0.213 4.173 3.960 -0.000 0.000 0.246 227 G C 0.736 175.643 174.900 0.012 0.000 0.984 227 G CA 1.162 46.267 45.100 0.009 0.000 0.633 227 G HN 2.299 nan 8.290 nan 0.000 0.525 228 A N 1.523 124.352 122.820 0.016 0.000 2.310 228 A HA 0.722 5.042 4.320 -0.000 0.000 0.300 228 A C -1.641 175.964 177.584 0.035 0.000 1.269 228 A CA -0.966 51.085 52.037 0.022 0.000 0.909 228 A CB 0.526 19.536 19.000 0.018 0.000 1.144 228 A HN 0.195 nan 8.150 nan 0.000 0.540 229 P HA 0.391 nan 4.420 nan 0.000 0.272 229 P C 0.696 178.033 177.300 0.061 0.000 1.240 229 P CA 1.075 64.198 63.100 0.037 0.000 0.791 229 P CB 0.663 32.378 31.700 0.025 0.000 0.978 230 G N 0.086 108.920 108.800 0.057 0.000 2.414 230 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.256 230 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.256 230 G C -0.138 174.811 174.900 0.083 0.000 1.128 230 G CA -0.566 44.576 45.100 0.069 0.000 0.944 230 G HN 0.684 nan 8.290 nan 0.000 0.500 231 R N -0.107 120.407 120.500 0.023 0.000 2.390 231 R HA 0.528 4.868 4.340 -0.000 0.000 0.291 231 R C 0.639 176.693 176.300 -0.410 0.000 1.070 231 R CA -0.971 55.080 56.100 -0.081 0.000 1.014 231 R CB 0.395 30.680 30.300 -0.024 0.000 1.007 231 R HN 0.412 nan 8.270 nan 0.000 0.466 232 L N 4.740 125.356 121.223 -1.012 0.000 2.565 232 L HA 0.128 4.468 4.340 -0.000 0.000 0.275 232 L C -0.845 175.704 176.870 -0.535 0.000 1.137 232 L CA 1.081 55.458 54.840 -0.773 0.000 0.915 232 L CB 0.413 41.947 42.059 -0.874 0.000 1.232 232 L HN 0.669 nan 8.230 nan 0.000 0.473 233 T N 3.554 117.876 114.554 -0.387 0.000 2.948 233 T HA 0.650 5.000 4.350 -0.000 0.000 0.285 233 T C -0.796 173.682 174.700 -0.370 0.000 1.019 233 T CA -0.488 61.381 62.100 -0.384 0.000 1.013 233 T CB 2.042 70.744 68.868 -0.276 0.000 1.117 233 T HN 0.450 nan 8.240 nan 0.000 0.533 234 V N 1.995 121.631 119.914 -0.463 0.000 2.577 234 V HA 0.610 4.730 4.120 -0.000 0.000 0.294 234 V C -1.744 174.187 176.094 -0.271 0.000 1.052 234 V CA -0.746 61.348 62.300 -0.344 0.000 0.891 234 V CB 0.126 31.625 31.823 -0.540 0.000 1.017 234 V HN 0.724 nan 8.190 nan 0.000 0.436 235 F N 3.137 122.997 119.950 -0.150 0.000 2.321 235 F HA 0.738 5.265 4.527 0.000 0.000 0.318 235 F C 1.012 176.777 175.800 -0.058 0.000 1.129 235 F CA -0.380 57.584 58.000 -0.060 0.000 1.074 235 F CB 1.569 40.561 39.000 -0.013 0.000 1.432 235 F HN 0.425 nan 8.300 nan 0.000 0.502 236 T N -0.099 114.604 114.554 0.248 0.000 2.829 236 T HA 0.202 4.551 4.350 -0.000 0.000 0.280 236 T C 0.732 175.519 174.700 0.145 0.000 0.999 236 T CA -0.425 61.774 62.100 0.166 0.000 0.983 236 T CB 1.463 70.447 68.868 0.193 0.000 0.968 236 T HN 0.641 nan 8.240 nan 0.000 0.446 237 E N 2.794 123.054 120.200 0.099 0.000 2.132 237 E HA -0.206 4.144 4.350 -0.000 0.000 0.218 237 E C 1.897 178.535 176.600 0.063 0.000 1.058 237 E CA 2.732 59.169 56.400 0.061 0.000 0.882 237 E CB -0.527 29.205 29.700 0.054 0.000 0.774 237 E HN 0.522 nan 8.360 nan 0.000 0.467 238 S N -0.316 115.434 115.700 0.083 0.000 2.371 238 S HA -0.012 4.458 4.470 -0.000 0.000 0.224 238 S C 1.959 176.622 174.600 0.104 0.000 1.029 238 S CA 0.888 59.136 58.200 0.079 0.000 0.978 238 S CB -0.536 62.710 63.200 0.076 0.000 0.833 238 S HN 0.568 nan 8.310 nan 0.000 0.466 239 A N 1.785 124.695 122.820 0.149 0.000 1.883 239 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 239 A C 2.095 179.823 177.584 0.239 0.000 1.186 239 A CA 1.355 53.519 52.037 0.212 0.000 0.624 239 A CB -0.964 18.200 19.000 0.273 0.000 0.822 239 A HN 0.461 nan 8.150 nan 0.000 0.444 240 L N -0.935 120.400 121.223 0.187 0.000 2.081 240 L HA -0.281 4.059 4.340 -0.000 0.000 0.212 240 L C 2.937 179.824 176.870 0.028 0.000 1.080 240 L CA 1.511 56.355 54.840 0.008 0.000 0.754 240 L CB -0.415 41.562 42.059 -0.137 0.000 0.893 240 L HN 0.488 nan 8.230 nan 0.000 0.433 241 A N -0.585 122.261 122.820 0.043 0.000 1.855 241 A HA -0.237 4.083 4.320 -0.000 0.000 0.215 241 A C 2.053 179.675 177.584 0.063 0.000 1.191 241 A CA 1.636 53.696 52.037 0.038 0.000 0.613 241 A CB -0.554 18.465 19.000 0.032 0.000 0.829 241 A HN 0.492 nan 8.150 nan 0.000 0.442 242 E N -0.438 119.811 120.200 0.082 0.000 2.058 242 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 242 E C 1.926 178.582 176.600 0.093 0.000 0.997 242 E CA 1.357 57.806 56.400 0.082 0.000 0.801 242 E CB -0.314 29.439 29.700 0.089 0.000 0.746 242 E HN 0.333 nan 8.360 nan 0.000 0.450 243 V N 1.271 121.267 119.914 0.138 0.000 2.568 243 V HA -0.300 3.820 4.120 -0.000 0.000 0.253 243 V C 2.250 178.402 176.094 0.097 0.000 1.072 243 V CA 1.648 64.037 62.300 0.148 0.000 1.084 243 V CB -0.633 31.354 31.823 0.273 0.000 0.676 243 V HN 0.329 nan 8.190 nan 0.000 0.469 244 A N -0.276 122.605 122.820 0.102 0.000 1.940 244 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 244 A C 1.969 179.579 177.584 0.044 0.000 1.176 244 A CA 1.904 53.990 52.037 0.081 0.000 0.631 244 A CB -0.357 18.684 19.000 0.067 0.000 0.814 244 A HN 0.672 nan 8.150 nan 0.000 0.446 245 E N -0.562 119.661 120.200 0.039 0.000 2.437 245 E HA 0.058 4.408 4.350 -0.000 0.000 0.189 245 E C 0.387 176.999 176.600 0.019 0.000 1.054 245 E CA -0.450 55.965 56.400 0.026 0.000 0.874 245 E CB 0.263 29.979 29.700 0.026 0.000 1.011 245 E HN 0.346 nan 8.360 nan 0.000 0.474 246 R N 0.000 120.511 120.500 0.018 0.000 2.786 246 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 246 R CA 0.000 56.105 56.100 0.009 0.000 0.921 246 R CB 0.000 30.306 30.300 0.011 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535