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 1jj2_1_C 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 0.000 176.264 176.300 -0.060 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.040 0.000 0.988 1 M CB 0.000 32.574 32.600 -0.043 0.000 1.302 2 Q N 1.032 120.795 119.800 -0.061 0.000 2.222 2 Q HA 0.812 5.152 4.340 -0.000 0.000 0.252 2 Q C -0.978 174.966 176.000 -0.094 0.000 0.926 2 Q CA -0.608 55.153 55.803 -0.070 0.000 0.899 2 Q CB 1.638 30.344 28.738 -0.053 0.000 1.250 2 Q HN 0.599 nan 8.270 nan 0.000 0.441 3 A N 1.410 124.168 122.820 -0.104 0.000 2.340 3 A HA 0.538 4.858 4.320 -0.000 0.000 0.297 3 A C -0.670 176.865 177.584 -0.082 0.000 1.195 3 A CA -0.823 51.143 52.037 -0.118 0.000 0.769 3 A CB 0.665 19.557 19.000 -0.180 0.000 1.163 3 A HN 0.641 nan 8.150 nan 0.000 0.472 4 T N 4.153 118.676 114.554 -0.051 0.000 2.743 4 T HA 0.277 4.627 4.350 -0.000 0.000 0.290 4 T C 0.468 175.110 174.700 -0.097 0.000 0.908 4 T CA 0.526 62.566 62.100 -0.098 0.000 1.092 4 T CB -0.704 68.105 68.868 -0.098 0.000 0.882 4 T HN 0.452 nan 8.240 nan 0.000 0.531 5 I N 3.681 124.168 120.570 -0.138 0.000 2.529 5 I HA 0.223 4.393 4.170 -0.000 0.000 0.284 5 I C -0.255 175.751 176.117 -0.183 0.000 1.082 5 I CA -0.355 60.907 61.300 -0.063 0.000 1.406 5 I CB 0.382 38.353 38.000 -0.048 0.000 1.405 5 I HN 0.515 nan 8.210 nan 0.000 0.548 6 Y N 3.760 124.052 120.300 -0.013 0.000 2.468 6 Y HA 0.274 4.824 4.550 -0.000 0.000 0.342 6 Y C 0.269 176.179 175.900 0.017 0.000 1.021 6 Y CA -1.015 57.085 58.100 -0.001 0.000 1.079 6 Y CB 1.237 39.693 38.460 -0.006 0.000 1.226 6 Y HN 0.561 nan 8.280 nan 0.000 0.460 7 D N 1.180 121.677 120.400 0.162 0.000 2.437 7 D HA 0.123 4.763 4.640 -0.000 0.000 0.259 7 D C 0.572 176.957 176.300 0.143 0.000 1.118 7 D CA -0.475 53.597 54.000 0.120 0.000 1.017 7 D CB 1.090 41.934 40.800 0.072 0.000 1.120 7 D HN 0.596 nan 8.370 nan 0.000 0.541 8 L N -0.289 121.007 121.223 0.123 0.000 2.642 8 L HA -0.069 4.271 4.340 -0.000 0.000 0.236 8 L C 0.697 177.628 176.870 0.102 0.000 1.169 8 L CA 0.753 55.669 54.840 0.126 0.000 0.851 8 L CB -0.463 41.664 42.059 0.112 0.000 0.968 8 L HN 0.302 nan 8.230 nan 0.000 0.453 9 D N -0.217 120.241 120.400 0.097 0.000 2.407 9 D HA 0.118 4.758 4.640 -0.000 0.000 0.208 9 D C 1.584 177.943 176.300 0.098 0.000 1.083 9 D CA 0.935 54.983 54.000 0.080 0.000 0.844 9 D CB 1.102 41.940 40.800 0.063 0.000 0.967 9 D HN 0.314 nan 8.370 nan 0.000 0.506 10 G N 1.453 110.339 108.800 0.144 0.000 2.141 10 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.231 10 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.231 10 G C 0.078 175.175 174.900 0.329 0.000 0.984 10 G CA -0.418 44.800 45.100 0.196 0.000 0.660 10 G HN 0.157 nan 8.290 nan 0.000 0.525 11 N N 1.486 120.317 118.700 0.218 0.000 2.456 11 N HA 0.489 5.229 4.740 -0.000 0.000 0.288 11 N C 0.778 176.274 175.510 -0.025 0.000 1.059 11 N CA 0.456 53.578 53.050 0.120 0.000 0.946 11 N CB 1.299 39.819 38.487 0.055 0.000 1.150 11 N HN 0.527 nan 8.380 nan 0.000 0.479 12 T N -1.545 112.889 114.554 -0.200 0.000 2.939 12 T HA -0.035 4.315 4.350 -0.000 0.000 0.319 12 T C 0.164 174.726 174.700 -0.229 0.000 1.082 12 T CA -0.094 61.742 62.100 -0.439 0.000 1.133 12 T CB 0.718 69.386 68.868 -0.333 0.000 1.019 12 T HN 0.511 nan 8.240 nan 0.000 0.548 13 D N 1.480 121.741 120.400 -0.231 0.000 3.118 13 D HA 0.370 5.010 4.640 -0.000 0.000 0.286 13 D C 0.658 176.894 176.300 -0.106 0.000 1.255 13 D CA 0.403 54.332 54.000 -0.118 0.000 0.748 13 D CB -0.066 40.694 40.800 -0.066 0.000 1.332 13 D HN 1.244 nan 8.370 nan 0.000 0.575 14 G N 1.845 110.577 108.800 -0.113 0.000 2.615 14 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.218 14 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.218 14 G C -0.783 174.055 174.900 -0.104 0.000 1.339 14 G CA -0.021 45.026 45.100 -0.088 0.000 0.884 14 G HN 0.575 nan 8.290 nan 0.000 0.559 15 E N -2.527 117.627 120.200 -0.078 0.000 2.388 15 E HA 0.594 4.944 4.350 -0.000 0.000 0.282 15 E C -1.042 175.521 176.600 -0.061 0.000 1.026 15 E CA -1.131 55.222 56.400 -0.078 0.000 0.820 15 E CB 1.585 31.236 29.700 -0.082 0.000 1.226 15 E HN 0.986 nan 8.360 nan 0.000 0.432 16 V N 0.607 120.481 119.914 -0.066 0.000 3.103 16 V HA 0.357 4.477 4.120 -0.000 0.000 0.318 16 V C -0.542 175.508 176.094 -0.073 0.000 1.114 16 V CA -0.990 61.274 62.300 -0.060 0.000 1.020 16 V CB 1.840 33.629 31.823 -0.056 0.000 1.085 16 V HN 0.713 nan 8.190 nan 0.000 0.446 17 D N 1.965 122.328 120.400 -0.062 0.000 2.312 17 D HA 0.272 4.912 4.640 -0.000 0.000 0.252 17 D C -0.258 175.987 176.300 -0.093 0.000 1.150 17 D CA -0.209 53.752 54.000 -0.064 0.000 0.870 17 D CB 1.668 42.445 40.800 -0.038 0.000 1.153 17 D HN 0.300 nan 8.370 nan 0.000 0.457 18 L N 5.832 126.978 121.223 -0.128 0.000 2.433 18 L HA 0.171 4.511 4.340 -0.000 0.000 0.275 18 L C -1.999 174.830 176.870 -0.069 0.000 1.128 18 L CA -1.011 53.702 54.840 -0.212 0.000 0.875 18 L CB 0.068 41.967 42.059 -0.267 0.000 1.171 18 L HN 0.171 nan 8.230 nan 0.000 0.463 19 P HA -0.021 nan 4.420 nan 0.000 0.269 19 P C -0.127 177.274 177.300 0.168 0.000 1.211 19 P CA -0.118 63.049 63.100 0.112 0.000 0.781 19 P CB 0.676 32.469 31.700 0.156 0.000 0.877 20 D N 0.729 121.183 120.400 0.089 0.000 2.116 20 D HA -0.153 4.487 4.640 -0.000 0.000 0.193 20 D C 1.849 178.183 176.300 0.056 0.000 0.998 20 D CA 1.734 55.772 54.000 0.063 0.000 0.836 20 D CB -0.946 39.871 40.800 0.028 0.000 0.951 20 D HN 0.294 nan 8.370 nan 0.000 0.449 21 V N -0.858 119.061 119.914 0.009 0.000 2.439 21 V HA -0.284 3.836 4.120 -0.000 0.000 0.253 21 V C 2.014 178.010 176.094 -0.163 0.000 1.074 21 V CA 1.463 63.697 62.300 -0.110 0.000 1.076 21 V CB -1.423 30.266 31.823 -0.223 0.000 0.664 21 V HN 0.009 nan 8.190 nan 0.000 0.461 22 F N 1.008 120.926 119.950 -0.054 0.000 2.722 22 F HA 0.121 4.648 4.527 -0.000 0.000 0.298 22 F C 2.211 177.990 175.800 -0.036 0.000 1.175 22 F CA 1.218 59.184 58.000 -0.057 0.000 1.462 22 F CB -0.419 38.522 39.000 -0.098 0.000 1.111 22 F HN 0.284 nan 8.300 nan 0.000 0.592 23 E N -1.261 118.993 120.200 0.091 0.000 2.489 23 E HA 0.058 4.408 4.350 -0.000 0.000 0.204 23 E C 0.452 177.063 176.600 0.019 0.000 1.006 23 E CA -0.036 56.397 56.400 0.055 0.000 0.936 23 E CB 0.336 30.062 29.700 0.044 0.000 1.002 23 E HN 0.037 nan 8.360 nan 0.000 0.488 24 T N 4.800 119.349 114.554 -0.008 0.000 2.866 24 T HA 0.009 4.359 4.350 -0.000 0.000 0.293 24 T C -2.273 172.421 174.700 -0.009 0.000 1.005 24 T CA -0.722 61.365 62.100 -0.022 0.000 1.162 24 T CB 0.309 69.145 68.868 -0.053 0.000 0.968 24 T HN 0.055 nan 8.240 nan 0.000 0.530 25 P HA 0.042 nan 4.420 nan 0.000 0.263 25 P C -0.203 177.097 177.300 -0.000 0.000 1.195 25 P CA -0.231 62.870 63.100 0.002 0.000 0.762 25 P CB 0.310 32.012 31.700 0.002 0.000 0.799 26 V N 5.473 125.391 119.914 0.007 0.000 2.434 26 V HA -0.039 4.081 4.120 -0.000 0.000 0.281 26 V C 1.307 177.405 176.094 0.005 0.000 1.005 26 V CA 0.666 62.970 62.300 0.007 0.000 1.089 26 V CB -0.747 31.086 31.823 0.017 0.000 0.978 26 V HN 0.484 nan 8.190 nan 0.000 0.474 27 R N 3.883 124.383 120.500 0.001 0.000 2.423 27 R HA 0.258 4.598 4.340 -0.000 0.000 0.293 27 R C 1.352 177.653 176.300 0.003 0.000 1.196 27 R CA 0.374 56.474 56.100 0.001 0.000 1.262 27 R CB 0.607 30.905 30.300 -0.003 0.000 1.116 27 R HN 0.808 nan 8.270 nan 0.000 0.566 28 S N 1.220 116.923 115.700 0.006 0.000 2.474 28 S HA -0.163 4.307 4.470 -0.000 0.000 0.235 28 S C 1.183 175.786 174.600 0.005 0.000 0.997 28 S CA 1.165 59.370 58.200 0.008 0.000 0.949 28 S CB -0.141 63.065 63.200 0.011 0.000 0.766 28 S HN 0.703 nan 8.310 nan 0.000 0.517 29 D N 1.933 122.335 120.400 0.004 0.000 2.162 29 D HA -0.047 4.593 4.640 -0.000 0.000 0.203 29 D C 2.020 178.321 176.300 0.002 0.000 0.967 29 D CA 0.544 54.546 54.000 0.003 0.000 0.840 29 D CB -0.547 40.254 40.800 0.002 0.000 0.972 29 D HN 0.469 nan 8.370 nan 0.000 0.482 30 L N 0.212 121.435 121.223 0.000 0.000 2.156 30 L HA 0.024 4.364 4.340 -0.000 0.000 0.208 30 L C 2.770 179.639 176.870 -0.001 0.000 1.095 30 L CA 0.462 55.301 54.840 -0.001 0.000 0.770 30 L CB -0.225 41.832 42.059 -0.004 0.000 0.914 30 L HN -0.064 nan 8.230 nan 0.000 0.439 31 I N 0.044 120.613 120.570 -0.000 0.000 2.252 31 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 31 I C 2.628 178.746 176.117 0.003 0.000 1.102 31 I CA 1.452 62.752 61.300 0.001 0.000 1.385 31 I CB -0.811 37.191 38.000 0.003 0.000 1.064 31 I HN 0.258 nan 8.210 nan 0.000 0.414 32 G N 0.695 109.498 108.800 0.004 0.000 2.422 32 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.218 32 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.218 32 G C 1.727 176.629 174.900 0.004 0.000 1.146 32 G CA 0.715 45.818 45.100 0.005 0.000 0.769 32 G HN 0.313 nan 8.290 nan 0.000 0.547 33 K N 0.431 120.833 120.400 0.003 0.000 2.103 33 K HA 0.141 4.461 4.320 -0.000 0.000 0.204 33 K C 2.767 179.369 176.600 0.002 0.000 1.052 33 K CA 1.021 57.309 56.287 0.002 0.000 0.945 33 K CB -0.224 32.277 32.500 0.001 0.000 0.722 33 K HN 0.208 nan 8.250 nan 0.000 0.443 34 A N 0.533 123.354 122.820 0.001 0.000 1.898 34 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 34 A C 2.158 179.744 177.584 0.003 0.000 1.181 34 A CA 1.383 53.421 52.037 0.001 0.000 0.620 34 A CB -0.455 18.544 19.000 -0.001 0.000 0.819 34 A HN 0.154 nan 8.150 nan 0.000 0.442 35 V N -0.314 119.603 119.914 0.004 0.000 2.358 35 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 35 V C 2.569 178.667 176.094 0.007 0.000 1.047 35 V CA 2.058 64.362 62.300 0.006 0.000 1.035 35 V CB -0.791 31.036 31.823 0.007 0.000 0.658 35 V HN 0.534 nan 8.190 nan 0.000 0.452 36 R N -0.070 120.433 120.500 0.006 0.000 2.091 36 R HA -0.196 4.144 4.340 -0.000 0.000 0.238 36 R C 2.367 178.672 176.300 0.008 0.000 1.136 36 R CA 1.724 57.828 56.100 0.007 0.000 0.959 36 R CB -0.469 29.834 30.300 0.006 0.000 0.856 36 R HN 0.544 nan 8.270 nan 0.000 0.437 37 A N 0.400 123.224 122.820 0.007 0.000 1.898 37 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 37 A C 2.286 179.875 177.584 0.009 0.000 1.181 37 A CA 1.533 53.574 52.037 0.007 0.000 0.620 37 A CB -0.640 18.363 19.000 0.005 0.000 0.819 37 A HN 0.457 nan 8.150 nan 0.000 0.442 38 A N -0.719 122.106 122.820 0.008 0.000 1.933 38 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 38 A C 2.122 179.712 177.584 0.011 0.000 1.175 38 A CA 1.704 53.746 52.037 0.009 0.000 0.628 38 A CB -0.513 18.491 19.000 0.007 0.000 0.814 38 A HN 0.665 nan 8.150 nan 0.000 0.444 39 Q N -0.939 118.867 119.800 0.011 0.000 2.123 39 Q HA 0.000 4.340 4.340 -0.000 0.000 0.199 39 Q C 2.446 178.456 176.000 0.016 0.000 0.966 39 Q CA 1.085 56.896 55.803 0.012 0.000 0.845 39 Q CB -0.296 28.449 28.738 0.011 0.000 0.907 39 Q HN 0.685 nan 8.270 nan 0.000 0.439 40 A N 1.693 124.523 122.820 0.016 0.000 1.873 40 A HA -0.172 4.148 4.320 -0.000 0.000 0.215 40 A C 1.695 179.292 177.584 0.022 0.000 1.186 40 A CA 1.300 53.349 52.037 0.021 0.000 0.616 40 A CB -0.480 18.531 19.000 0.018 0.000 0.823 40 A HN 0.293 nan 8.150 nan 0.000 0.442 41 N N 0.219 118.929 118.700 0.017 0.000 2.513 41 N HA -0.160 4.580 4.740 -0.000 0.000 0.187 41 N C 1.434 176.955 175.510 0.018 0.000 1.056 41 N CA 1.491 54.550 53.050 0.016 0.000 0.907 41 N CB -0.323 38.171 38.487 0.012 0.000 0.954 41 N HN 0.813 nan 8.380 nan 0.000 0.445 42 R N -0.561 119.950 120.500 0.019 0.000 2.362 42 R HA 0.265 4.605 4.340 -0.000 0.000 0.227 42 R C 0.014 176.329 176.300 0.025 0.000 0.905 42 R CA -0.344 55.768 56.100 0.020 0.000 1.067 42 R CB 0.233 30.543 30.300 0.016 0.000 1.078 42 R HN -0.246 nan 8.270 nan 0.000 0.516 43 K N 2.243 122.662 120.400 0.032 0.000 2.326 43 K HA 0.106 4.426 4.320 -0.000 0.000 0.275 43 K C -0.380 176.256 176.600 0.059 0.000 1.018 43 K CA 0.136 56.449 56.287 0.043 0.000 0.962 43 K CB 0.918 33.452 32.500 0.056 0.000 0.953 43 K HN 0.189 nan 8.250 nan 0.000 0.475 44 Q N 1.458 121.300 119.800 0.070 0.000 2.235 44 Q HA 0.175 4.515 4.340 -0.000 0.000 0.250 44 Q C -0.664 175.431 176.000 0.160 0.000 0.909 44 Q CA -0.801 55.054 55.803 0.086 0.000 0.910 44 Q CB 1.144 29.920 28.738 0.064 0.000 1.223 44 Q HN 0.474 nan 8.270 nan 0.000 0.432 45 D N 1.508 121.981 120.400 0.121 0.000 2.414 45 D HA 0.164 4.804 4.640 -0.000 0.000 0.242 45 D C -0.689 175.729 176.300 0.196 0.000 1.129 45 D CA 0.672 54.739 54.000 0.113 0.000 0.885 45 D CB 0.437 41.257 40.800 0.033 0.000 1.198 45 D HN 0.381 nan 8.370 nan 0.000 0.437 46 Y N -1.450 118.852 120.300 0.004 0.000 2.728 46 Y HA 0.723 5.273 4.550 -0.000 0.000 0.330 46 Y C -0.291 175.611 175.900 0.004 0.000 1.234 46 Y CA -1.156 56.946 58.100 0.004 0.000 1.070 46 Y CB 1.357 39.820 38.460 0.005 0.000 1.300 46 Y HN 0.539 nan 8.280 nan 0.000 0.467 47 G N 0.418 109.260 108.800 0.070 0.000 2.368 47 G HA2 0.442 4.402 3.960 -0.000 0.000 0.301 47 G HA3 0.442 4.402 3.960 -0.000 0.000 0.301 47 G C -1.283 173.647 174.900 0.050 0.000 1.640 47 G CA -0.579 44.498 45.100 -0.039 0.000 0.941 47 G HN 1.261 nan 8.290 nan 0.000 0.695 48 S N 0.619 116.342 115.700 0.039 0.000 2.589 48 S HA 0.447 4.917 4.470 -0.000 0.000 0.265 48 S C 0.256 174.867 174.600 0.018 0.000 1.342 48 S CA -0.186 58.038 58.200 0.040 0.000 1.005 48 S CB 1.462 64.681 63.200 0.032 0.000 0.909 48 S HN 0.787 nan 8.310 nan 0.000 0.555 49 D N 0.940 121.357 120.400 0.029 0.000 2.487 49 D HA -0.013 4.627 4.640 -0.000 0.000 0.243 49 D C 1.238 177.540 176.300 0.004 0.000 1.154 49 D CA 0.059 54.080 54.000 0.035 0.000 0.876 49 D CB 0.603 41.440 40.800 0.061 0.000 1.161 49 D HN 0.600 nan 8.370 nan 0.000 0.478 50 E N 3.317 123.497 120.200 -0.034 0.000 2.130 50 E HA -0.252 4.098 4.350 -0.000 0.000 0.196 50 E C 1.045 177.489 176.600 -0.260 0.000 0.998 50 E CA 1.305 57.601 56.400 -0.173 0.000 0.806 50 E CB -0.189 29.353 29.700 -0.263 0.000 0.738 50 E HN 0.694 nan 8.360 nan 0.000 0.459 51 Y N 0.197 120.494 120.300 -0.004 0.000 2.485 51 Y HA 0.327 4.877 4.550 -0.000 0.000 0.260 51 Y C 0.855 176.752 175.900 -0.005 0.000 1.173 51 Y CA -0.339 57.757 58.100 -0.005 0.000 1.252 51 Y CB 0.488 38.945 38.460 -0.005 0.000 1.123 51 Y HN -0.129 nan 8.280 nan 0.000 0.524 52 A N 0.543 123.425 122.820 0.105 0.000 2.545 52 A HA 0.361 4.681 4.320 -0.000 0.000 0.253 52 A C 1.605 179.221 177.584 0.054 0.000 1.074 52 A CA 1.097 53.176 52.037 0.069 0.000 0.760 52 A CB -0.855 18.171 19.000 0.042 0.000 1.005 52 A HN 0.903 nan 8.150 nan 0.000 0.506 53 G N 1.324 110.156 108.800 0.053 0.000 2.225 53 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.254 53 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.254 53 G C 0.624 175.553 174.900 0.048 0.000 0.988 53 G CA 0.546 45.669 45.100 0.038 0.000 0.625 53 G HN 0.879 nan 8.290 nan 0.000 0.527 54 L N -0.176 121.100 121.223 0.089 0.000 2.607 54 L HA 0.325 4.665 4.340 -0.000 0.000 0.228 54 L C 1.630 178.553 176.870 0.089 0.000 1.123 54 L CA -0.175 54.731 54.840 0.111 0.000 0.890 54 L CB 0.249 42.431 42.059 0.205 0.000 1.103 54 L HN 0.052 nan 8.230 nan 0.000 0.468 55 R N 0.690 121.225 120.500 0.058 0.000 3.710 55 R HA 0.180 4.520 4.340 -0.000 0.000 0.201 55 R C -0.153 176.146 176.300 -0.002 0.000 1.641 55 R CA 0.145 56.248 56.100 0.004 0.000 1.390 55 R CB -0.064 30.231 30.300 -0.009 0.000 1.341 55 R HN -0.052 nan 8.270 nan 0.000 0.728 56 T N -0.427 114.126 114.554 -0.001 0.000 2.977 56 T HA 0.276 4.626 4.350 -0.000 0.000 0.345 56 T C -2.480 172.211 174.700 -0.014 0.000 1.562 56 T CA -1.210 60.885 62.100 -0.008 0.000 1.090 56 T CB 1.632 70.499 68.868 -0.002 0.000 1.383 56 T HN 0.189 nan 8.240 nan 0.000 0.484 57 P HA 0.411 nan 4.420 nan 0.000 0.266 57 P C 0.366 177.636 177.300 -0.050 0.000 1.381 57 P CA -0.163 62.916 63.100 -0.034 0.000 0.940 57 P CB -0.216 31.462 31.700 -0.037 0.000 1.435 58 A N 0.948 123.742 122.820 -0.043 0.000 2.616 58 A HA -0.019 4.301 4.320 -0.000 0.000 0.234 58 A C 0.320 177.851 177.584 -0.089 0.000 1.024 58 A CA 0.789 52.790 52.037 -0.061 0.000 0.758 58 A CB -0.158 18.823 19.000 -0.032 0.000 0.939 58 A HN 0.301 nan 8.150 nan 0.000 0.510 59 E N 0.516 120.623 120.200 -0.155 0.000 2.393 59 E HA 0.457 4.807 4.350 -0.000 0.000 0.273 59 E C -0.860 175.585 176.600 -0.258 0.000 0.918 59 E CA -0.713 55.573 56.400 -0.191 0.000 0.773 59 E CB 2.061 31.624 29.700 -0.228 0.000 1.275 59 E HN 0.630 nan 8.360 nan 0.000 0.451 60 S N 0.721 116.308 115.700 -0.187 0.000 2.554 60 S HA 0.238 4.708 4.470 -0.000 0.000 0.278 60 S C 0.227 174.705 174.600 -0.203 0.000 1.242 60 S CA -0.419 57.703 58.200 -0.129 0.000 1.051 60 S CB 0.224 63.396 63.200 -0.046 0.000 0.986 60 S HN 0.478 nan 8.310 nan 0.000 0.502 61 F N 3.702 123.622 119.950 -0.050 0.000 2.558 61 F HA 0.262 4.789 4.527 -0.000 0.000 0.298 61 F C 1.929 177.655 175.800 -0.124 0.000 1.119 61 F CA 0.865 58.829 58.000 -0.060 0.000 1.451 61 F CB -0.545 38.439 39.000 -0.027 0.000 1.091 61 F HN 1.002 nan 8.300 nan 0.000 0.563 62 G N -0.026 108.723 108.800 -0.084 0.000 2.593 62 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.237 62 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.237 62 G C -0.062 174.698 174.900 -0.234 0.000 1.312 62 G CA -0.492 44.339 45.100 -0.448 0.000 0.896 62 G HN 0.219 nan 8.290 nan 0.000 0.574 63 S N 0.039 115.667 115.700 -0.119 0.000 2.600 63 S HA 0.562 5.032 4.470 -0.000 0.000 0.265 63 S C 1.481 176.126 174.600 0.076 0.000 1.325 63 S CA 1.406 59.694 58.200 0.147 0.000 1.002 63 S CB 1.097 64.398 63.200 0.168 0.000 0.921 63 S HN 2.611 nan 8.310 nan 0.000 0.554 64 G N 1.038 109.881 108.800 0.072 0.000 2.428 64 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.199 64 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.199 64 G C 0.439 175.342 174.900 0.006 0.000 1.005 64 G CA -0.021 45.099 45.100 0.033 0.000 0.671 64 G HN 0.714 nan 8.290 nan 0.000 0.485 65 R N 0.682 121.180 120.500 -0.003 0.000 2.613 65 R HA 0.526 4.866 4.340 -0.000 0.000 0.361 65 R C 1.341 177.624 176.300 -0.029 0.000 1.072 65 R CA 0.542 56.613 56.100 -0.047 0.000 1.089 65 R CB 0.319 30.537 30.300 -0.137 0.000 1.343 65 R HN 1.479 nan 8.270 nan 0.000 0.571 66 G N 1.272 110.075 108.800 0.005 0.000 2.249 66 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.273 66 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.273 66 G C -0.317 174.588 174.900 0.010 0.000 1.036 66 G CA 0.614 45.718 45.100 0.006 0.000 0.824 66 G HN 0.519 nan 8.290 nan 0.000 0.504 67 Q N -0.846 118.976 119.800 0.036 0.000 2.377 67 Q HA 0.752 5.092 4.340 -0.000 0.000 0.271 67 Q C 0.387 176.449 176.000 0.105 0.000 1.077 67 Q CA -0.085 55.750 55.803 0.052 0.000 0.820 67 Q CB 1.705 30.467 28.738 0.040 0.000 1.347 67 Q HN 0.928 nan 8.270 nan 0.000 0.444 68 A N 1.593 124.459 122.820 0.077 0.000 2.445 68 A HA 0.107 4.427 4.320 -0.000 0.000 0.242 68 A C -0.792 176.909 177.584 0.196 0.000 1.075 68 A CA 0.068 52.143 52.037 0.064 0.000 0.777 68 A CB -0.021 18.997 19.000 0.030 0.000 1.013 68 A HN 0.888 nan 8.150 nan 0.000 0.493 69 H N 0.898 119.996 119.070 0.047 0.000 3.460 69 H HA 0.307 4.863 4.556 -0.000 0.000 0.238 69 H C -0.747 174.608 175.328 0.045 0.000 1.752 69 H CA -0.440 55.641 56.048 0.054 0.000 1.503 69 H CB -0.302 29.483 29.762 0.038 0.000 1.830 69 H HN 0.273 nan 8.280 nan 0.000 0.614 70 V N 3.779 123.795 119.914 0.170 0.000 2.495 70 V HA 0.193 4.313 4.120 -0.000 0.000 0.298 70 V C -2.086 174.055 176.094 0.078 0.000 1.031 70 V CA -2.396 59.966 62.300 0.103 0.000 0.871 70 V CB 1.964 33.838 31.823 0.084 0.000 0.988 70 V HN 0.452 nan 8.190 nan 0.000 0.432 71 P HA 0.193 nan 4.420 nan 0.000 0.264 71 P C -0.712 176.594 177.300 0.010 0.000 1.193 71 P CA 0.263 63.358 63.100 -0.007 0.000 0.763 71 P CB 0.378 32.069 31.700 -0.015 0.000 0.810 72 K N 2.328 122.718 120.400 -0.017 0.000 2.435 72 K HA 0.731 5.051 4.320 -0.000 0.000 0.251 72 K C -1.354 175.238 176.600 -0.013 0.000 0.954 72 K CA -0.930 55.380 56.287 0.038 0.000 0.820 72 K CB 1.859 34.471 32.500 0.187 0.000 1.292 72 K HN 0.204 nan 8.250 nan 0.000 0.436 73 L N 2.015 123.253 121.223 0.026 0.000 2.470 73 L HA 0.325 4.665 4.340 -0.000 0.000 0.268 73 L C -1.335 175.562 176.870 0.044 0.000 0.964 73 L CA 0.041 54.888 54.840 0.011 0.000 0.839 73 L CB 1.785 43.841 42.059 -0.005 0.000 1.276 73 L HN 0.671 nan 8.230 nan 0.000 0.403 74 D N 4.211 124.645 120.400 0.056 0.000 2.708 74 D HA -0.183 4.457 4.640 -0.000 0.000 0.236 74 D C 1.072 177.418 176.300 0.076 0.000 1.146 74 D CA 1.676 55.713 54.000 0.061 0.000 0.662 74 D CB -1.058 39.764 40.800 0.036 0.000 1.059 74 D HN 1.238 nan 8.370 nan 0.000 0.428 75 G N -0.078 108.797 108.800 0.125 0.000 2.258 75 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.274 75 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.274 75 G C 0.296 175.248 174.900 0.086 0.000 1.021 75 G CA 0.806 45.979 45.100 0.120 0.000 0.798 75 G HN 0.653 nan 8.290 nan 0.000 0.507 76 R N -0.213 120.334 120.500 0.079 0.000 2.561 76 R HA 0.688 5.028 4.340 -0.000 0.000 0.297 76 R C 0.478 176.812 176.300 0.056 0.000 0.969 76 R CA 0.001 56.135 56.100 0.055 0.000 0.879 76 R CB 1.106 31.429 30.300 0.039 0.000 1.178 76 R HN 0.658 nan 8.270 nan 0.000 0.445 77 A N 3.708 126.559 122.820 0.052 0.000 2.462 77 A HA 0.476 4.796 4.320 -0.000 0.000 0.243 77 A C -0.277 177.325 177.584 0.030 0.000 1.076 77 A CA 0.141 52.206 52.037 0.047 0.000 0.773 77 A CB 0.432 19.459 19.000 0.045 0.000 1.010 77 A HN 0.842 nan 8.150 nan 0.000 0.493 78 R N -0.540 119.975 120.500 0.024 0.000 2.766 78 R HA 0.581 4.921 4.340 -0.000 0.000 0.270 78 R C 0.800 177.106 176.300 0.011 0.000 1.035 78 R CA -0.266 55.843 56.100 0.015 0.000 0.911 78 R CB 1.161 31.468 30.300 0.012 0.000 1.243 78 R HN 0.981 nan 8.270 nan 0.000 0.460 79 R N -0.556 119.950 120.500 0.010 0.000 1.247 79 R HA -0.220 4.120 4.340 -0.000 0.000 0.031 79 R C -0.015 176.285 176.300 0.000 0.000 0.958 79 R CA 1.957 58.062 56.100 0.007 0.000 1.979 79 R CB -1.882 28.422 30.300 0.006 0.000 0.185 79 R HN 0.423 nan 8.270 nan 0.000 0.728 80 V N -0.273 119.641 119.914 0.001 0.000 2.901 80 V HA 0.109 4.229 4.120 -0.000 0.000 0.307 80 V C -1.525 174.563 176.094 -0.010 0.000 1.084 80 V CA -0.112 62.185 62.300 -0.005 0.000 1.184 80 V CB 0.692 32.517 31.823 0.003 0.000 0.941 80 V HN 0.287 nan 8.190 nan 0.000 0.493 81 P HA -0.165 nan 4.420 nan 0.000 0.219 81 P C 1.540 178.833 177.300 -0.012 0.000 1.146 81 P CA 1.598 64.683 63.100 -0.026 0.000 0.808 81 P CB -0.028 31.642 31.700 -0.051 0.000 0.779 82 Q N -0.795 119.002 119.800 -0.005 0.000 2.444 82 Q HA 0.111 4.451 4.340 -0.000 0.000 0.206 82 Q C 0.415 176.419 176.000 0.007 0.000 0.948 82 Q CA 0.290 56.095 55.803 0.002 0.000 0.946 82 Q CB -0.284 28.457 28.738 0.005 0.000 1.027 82 Q HN 0.039 nan 8.270 nan 0.000 0.513 83 A N 1.193 124.017 122.820 0.007 0.000 2.309 83 A HA 0.494 4.814 4.320 -0.000 0.000 0.298 83 A C -0.126 177.464 177.584 0.010 0.000 1.165 83 A CA -0.614 51.430 52.037 0.012 0.000 0.821 83 A CB 1.080 20.089 19.000 0.015 0.000 1.102 83 A HN 0.126 nan 8.150 nan 0.000 0.500 84 V N 4.309 124.230 119.914 0.012 0.000 2.599 84 V HA 0.119 4.239 4.120 -0.000 0.000 0.300 84 V C 0.578 176.679 176.094 0.013 0.000 1.034 84 V CA 0.572 62.879 62.300 0.012 0.000 1.115 84 V CB 0.311 32.142 31.823 0.012 0.000 0.934 84 V HN 1.053 nan 8.190 nan 0.000 0.485 85 K N 1.235 121.642 120.400 0.012 0.000 3.548 85 K HA -0.136 4.184 4.320 -0.000 0.000 0.296 85 K C 0.618 177.226 176.600 0.013 0.000 1.324 85 K CA 1.147 57.442 56.287 0.013 0.000 0.976 85 K CB -1.992 30.517 32.500 0.014 0.000 1.294 85 K HN 1.002 nan 8.250 nan 0.000 0.464 86 G N 1.385 110.191 108.800 0.009 0.000 2.616 86 G HA2 0.379 4.339 3.960 -0.000 0.000 0.268 86 G HA3 0.379 4.339 3.960 -0.000 0.000 0.268 86 G C 0.300 175.201 174.900 0.002 0.000 1.213 86 G CA -0.200 44.904 45.100 0.006 0.000 0.926 86 G HN 0.337 nan 8.290 nan 0.000 0.523 87 R N -1.186 119.311 120.500 -0.005 0.000 2.827 87 R HA 0.358 4.698 4.340 -0.000 0.000 0.269 87 R C 0.060 176.343 176.300 -0.027 0.000 1.048 87 R CA -0.184 55.907 56.100 -0.015 0.000 1.173 87 R CB 0.301 30.584 30.300 -0.028 0.000 1.070 87 R HN 0.301 nan 8.270 nan 0.000 0.498 88 S N 0.259 115.941 115.700 -0.030 0.000 2.452 88 S HA 0.315 4.785 4.470 -0.000 0.000 0.284 88 S C 1.167 175.719 174.600 -0.080 0.000 1.171 88 S CA -0.068 58.112 58.200 -0.033 0.000 1.064 88 S CB 1.121 64.316 63.200 -0.010 0.000 0.967 88 S HN 0.698 nan 8.310 nan 0.000 0.484 89 A N 4.717 127.465 122.820 -0.120 0.000 1.873 89 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 89 A C 0.850 178.157 177.584 -0.462 0.000 1.193 89 A CA 1.369 53.233 52.037 -0.288 0.000 0.629 89 A CB -0.435 18.391 19.000 -0.289 0.000 0.826 89 A HN 0.915 nan 8.150 nan 0.000 0.447 90 H N -0.682 118.381 119.070 -0.012 0.000 2.488 90 H HA 0.330 4.886 4.556 -0.000 0.000 0.237 90 H C -2.580 172.738 175.328 -0.018 0.000 1.395 90 H CA -1.739 54.298 56.048 -0.019 0.000 1.491 90 H CB 0.208 29.961 29.762 -0.015 0.000 1.567 90 H HN 0.478 nan 8.280 nan 0.000 0.508 91 P HA 0.312 nan 4.420 nan 0.000 0.279 91 P C -2.743 174.555 177.300 -0.004 0.000 1.276 91 P CA -1.662 61.455 63.100 0.029 0.000 0.801 91 P CB 0.789 32.493 31.700 0.006 0.000 1.127 92 P HA 0.235 nan 4.420 nan 0.000 0.269 92 P C -0.673 176.513 177.300 -0.190 0.000 1.209 92 P CA 0.251 63.255 63.100 -0.160 0.000 0.776 92 P CB 0.317 31.912 31.700 -0.174 0.000 0.876 93 K N 0.827 121.076 120.400 -0.252 0.000 2.427 93 K HA 0.287 4.607 4.320 -0.000 0.000 0.252 93 K C 0.907 177.387 176.600 -0.200 0.000 0.931 93 K CA -0.587 55.594 56.287 -0.176 0.000 0.793 93 K CB 1.446 33.881 32.500 -0.108 0.000 1.211 93 K HN 0.169 nan 8.250 nan 0.000 0.426 94 T N 1.738 116.209 114.554 -0.138 0.000 2.699 94 T HA -0.165 4.185 4.350 -0.000 0.000 0.268 94 T C 0.988 175.641 174.700 -0.079 0.000 1.036 94 T CA 1.885 63.926 62.100 -0.098 0.000 1.147 94 T CB -0.063 68.776 68.868 -0.049 0.000 0.862 94 T HN 0.569 nan 8.240 nan 0.000 0.446 95 E N 1.113 121.272 120.200 -0.069 0.000 2.267 95 E HA -0.007 4.343 4.350 -0.000 0.000 0.197 95 E C 1.013 177.580 176.600 -0.055 0.000 0.998 95 E CA 0.517 56.886 56.400 -0.052 0.000 0.830 95 E CB -0.150 29.522 29.700 -0.046 0.000 0.751 95 E HN 0.435 nan 8.360 nan 0.000 0.491 96 K N 2.002 122.355 120.400 -0.079 0.000 2.484 96 K HA -0.074 4.246 4.320 -0.000 0.000 0.280 96 K C -0.453 176.117 176.600 -0.051 0.000 1.013 96 K CA -0.075 56.169 56.287 -0.072 0.000 1.029 96 K CB 0.390 32.828 32.500 -0.104 0.000 0.902 96 K HN -0.139 nan 8.250 nan 0.000 0.481 97 D N 4.269 124.649 120.400 -0.033 0.000 2.352 97 D HA 0.060 4.700 4.640 -0.000 0.000 0.245 97 D C -0.012 176.281 176.300 -0.012 0.000 1.224 97 D CA 0.020 54.009 54.000 -0.019 0.000 0.879 97 D CB 0.561 41.353 40.800 -0.014 0.000 1.057 97 D HN 0.496 nan 8.370 nan 0.000 0.491 98 R N 1.679 122.178 120.500 -0.002 0.000 2.388 98 R HA 0.119 4.459 4.340 -0.000 0.000 0.247 98 R C 0.685 176.996 176.300 0.017 0.000 0.931 98 R CA -0.307 55.801 56.100 0.013 0.000 1.082 98 R CB 0.288 30.608 30.300 0.034 0.000 1.135 98 R HN 0.351 nan 8.270 nan 0.000 0.525 99 S N 0.087 115.793 115.700 0.010 0.000 2.654 99 S HA 0.525 4.995 4.470 -0.000 0.000 0.283 99 S C -0.116 174.488 174.600 0.007 0.000 1.180 99 S CA -0.774 57.432 58.200 0.010 0.000 1.021 99 S CB 1.317 64.522 63.200 0.008 0.000 1.018 99 S HN 0.081 nan 8.310 nan 0.000 0.532 100 L N 1.804 123.031 121.223 0.007 0.000 2.362 100 L HA 0.528 4.868 4.340 -0.000 0.000 0.275 100 L C -0.665 176.207 176.870 0.004 0.000 0.998 100 L CA -0.881 53.962 54.840 0.005 0.000 0.820 100 L CB 1.835 43.898 42.059 0.006 0.000 1.270 100 L HN 0.655 nan 8.230 nan 0.000 0.415 101 D N 2.085 122.486 120.400 0.002 0.000 2.383 101 D HA 0.684 5.324 4.640 -0.000 0.000 0.248 101 D C -0.979 175.322 176.300 0.001 0.000 1.170 101 D CA 0.103 54.104 54.000 0.001 0.000 0.977 101 D CB 1.510 42.310 40.800 0.000 0.000 1.120 101 D HN 0.119 nan 8.370 nan 0.000 0.481 102 L N 1.627 122.851 121.223 0.001 0.000 2.751 102 L HA 0.282 4.622 4.340 -0.000 0.000 0.261 102 L C -1.629 175.241 176.870 -0.001 0.000 0.927 102 L CA -0.638 54.202 54.840 0.000 0.000 0.968 102 L CB 1.479 43.538 42.059 0.001 0.000 1.432 102 L HN 0.207 nan 8.230 nan 0.000 0.439 103 N N 3.063 121.762 118.700 -0.001 0.000 2.458 103 N HA 0.061 4.801 4.740 -0.000 0.000 0.258 103 N C 0.585 176.094 175.510 -0.002 0.000 1.219 103 N CA -0.030 53.019 53.050 -0.002 0.000 0.902 103 N CB 0.704 39.190 38.487 -0.002 0.000 1.076 103 N HN 0.580 nan 8.380 nan 0.000 0.455 104 D N 2.049 122.448 120.400 -0.002 0.000 2.133 104 D HA -0.169 4.471 4.640 -0.000 0.000 0.195 104 D C 1.265 177.562 176.300 -0.004 0.000 0.997 104 D CA 1.469 55.467 54.000 -0.002 0.000 0.840 104 D CB 0.225 41.024 40.800 -0.002 0.000 0.947 104 D HN 0.515 nan 8.370 nan 0.000 0.452 105 K N 0.561 120.959 120.400 -0.004 0.000 2.026 105 K HA -0.144 4.176 4.320 -0.000 0.000 0.208 105 K C 2.158 178.754 176.600 -0.007 0.000 1.048 105 K CA 0.922 57.205 56.287 -0.006 0.000 0.929 105 K CB -0.104 32.393 32.500 -0.005 0.000 0.713 105 K HN 0.121 nan 8.250 nan 0.000 0.439 106 E N 0.617 120.813 120.200 -0.005 0.000 2.118 106 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 106 E C 2.166 178.762 176.600 -0.007 0.000 0.992 106 E CA 1.057 57.454 56.400 -0.006 0.000 0.804 106 E CB 0.138 29.836 29.700 -0.004 0.000 0.741 106 E HN 0.148 nan 8.360 nan 0.000 0.458 107 R N 0.139 120.635 120.500 -0.006 0.000 2.062 107 R HA -0.131 4.209 4.340 -0.000 0.000 0.229 107 R C 2.325 178.619 176.300 -0.010 0.000 1.128 107 R CA 1.593 57.689 56.100 -0.006 0.000 0.960 107 R CB 0.005 30.303 30.300 -0.004 0.000 0.855 107 R HN 0.219 nan 8.270 nan 0.000 0.432 108 Q N 0.290 120.084 119.800 -0.011 0.000 2.124 108 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 108 Q C 2.110 178.097 176.000 -0.021 0.000 0.977 108 Q CA 1.305 57.099 55.803 -0.015 0.000 0.850 108 Q CB -0.154 28.577 28.738 -0.013 0.000 0.901 108 Q HN 0.227 nan 8.270 nan 0.000 0.429 109 L N 0.766 121.978 121.223 -0.019 0.000 2.046 109 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 109 L C 2.154 179.009 176.870 -0.025 0.000 1.077 109 L CA 2.148 56.975 54.840 -0.022 0.000 0.747 109 L CB -0.895 41.155 42.059 -0.016 0.000 0.896 109 L HN 0.117 nan 8.230 nan 0.000 0.432 110 A N -1.121 121.688 122.820 -0.019 0.000 1.933 110 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 110 A C 2.277 179.846 177.584 -0.024 0.000 1.175 110 A CA 1.930 53.956 52.037 -0.017 0.000 0.628 110 A CB -1.089 17.905 19.000 -0.010 0.000 0.814 110 A HN 0.329 nan 8.150 nan 0.000 0.444 111 V N -0.059 119.839 119.914 -0.027 0.000 2.295 111 V HA -0.291 3.829 4.120 -0.000 0.000 0.246 111 V C 2.647 178.704 176.094 -0.062 0.000 1.049 111 V CA 2.359 64.639 62.300 -0.034 0.000 1.024 111 V CB -0.805 31.001 31.823 -0.028 0.000 0.648 111 V HN 0.554 nan 8.190 nan 0.000 0.447 112 R N -0.206 120.251 120.500 -0.071 0.000 2.081 112 R HA -0.153 4.187 4.340 -0.000 0.000 0.235 112 R C 2.661 178.892 176.300 -0.114 0.000 1.131 112 R CA 1.642 57.675 56.100 -0.112 0.000 0.960 112 R CB -0.603 29.645 30.300 -0.086 0.000 0.856 112 R HN 0.454 nan 8.270 nan 0.000 0.436 113 S N 0.223 115.882 115.700 -0.067 0.000 2.368 113 S HA -0.098 4.372 4.470 -0.000 0.000 0.224 113 S C 1.995 176.570 174.600 -0.042 0.000 1.029 113 S CA 1.158 59.330 58.200 -0.048 0.000 0.988 113 S CB -0.100 63.084 63.200 -0.026 0.000 0.838 113 S HN 0.457 nan 8.310 nan 0.000 0.462 114 A N 0.921 123.718 122.820 -0.038 0.000 2.015 114 A HA 0.098 4.418 4.320 -0.000 0.000 0.219 114 A C 2.015 179.585 177.584 -0.024 0.000 1.163 114 A CA 0.973 52.999 52.037 -0.018 0.000 0.646 114 A CB -0.589 18.405 19.000 -0.010 0.000 0.806 114 A HN 0.498 nan 8.150 nan 0.000 0.448 115 L N -0.212 120.956 121.223 -0.092 0.000 1.994 115 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 115 L C 2.890 179.654 176.870 -0.178 0.000 1.071 115 L CA 2.033 56.760 54.840 -0.188 0.000 0.745 115 L CB -1.199 40.598 42.059 -0.437 0.000 0.892 115 L HN 0.383 nan 8.230 nan 0.000 0.431 116 A N -0.801 121.913 122.820 -0.177 0.000 1.908 116 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 116 A C 2.414 180.049 177.584 0.084 0.000 1.181 116 A CA 1.939 53.967 52.037 -0.014 0.000 0.627 116 A CB -1.074 17.910 19.000 -0.027 0.000 0.818 116 A HN 0.478 nan 8.150 nan 0.000 0.445 117 A N -1.293 121.556 122.820 0.048 0.000 2.076 117 A HA -0.108 4.212 4.320 -0.000 0.000 0.220 117 A C 2.161 179.798 177.584 0.088 0.000 1.160 117 A CA 2.184 54.258 52.037 0.061 0.000 0.653 117 A CB -1.163 17.863 19.000 0.044 0.000 0.801 117 A HN 0.428 nan 8.150 nan 0.000 0.455 118 T N -0.351 114.280 114.554 0.129 0.000 2.962 118 T HA 0.137 4.487 4.350 -0.000 0.000 0.270 118 T C 1.583 176.369 174.700 0.143 0.000 1.088 118 T CA 1.102 63.294 62.100 0.154 0.000 1.127 118 T CB -0.177 68.867 68.868 0.292 0.000 0.883 118 T HN 0.550 nan 8.240 nan 0.000 0.493 119 A N 0.814 123.743 122.820 0.183 0.000 2.415 119 A HA 0.201 4.521 4.320 -0.000 0.000 0.248 119 A C 0.518 178.135 177.584 0.055 0.000 1.299 119 A CA -0.211 51.880 52.037 0.090 0.000 0.899 119 A CB 0.142 19.217 19.000 0.124 0.000 0.997 119 A HN 0.235 nan 8.150 nan 0.000 0.506 120 D N 0.233 120.672 120.400 0.064 0.000 2.464 120 D HA 0.527 5.167 4.640 -0.000 0.000 0.243 120 D C 1.167 177.517 176.300 0.084 0.000 1.104 120 D CA 0.354 54.393 54.000 0.065 0.000 0.883 120 D CB 1.241 42.081 40.800 0.066 0.000 1.050 120 D HN 0.079 nan 8.370 nan 0.000 0.524 121 A N 3.958 126.838 122.820 0.100 0.000 1.927 121 A HA -0.249 4.071 4.320 -0.000 0.000 0.220 121 A C 1.690 179.406 177.584 0.220 0.000 1.185 121 A CA 1.600 53.756 52.037 0.198 0.000 0.639 121 A CB -0.127 18.995 19.000 0.203 0.000 0.820 121 A HN 0.570 nan 8.150 nan 0.000 0.451 122 D N -0.255 120.222 120.400 0.128 0.000 2.097 122 D HA -0.104 4.536 4.640 -0.000 0.000 0.195 122 D C 2.031 178.396 176.300 0.108 0.000 0.989 122 D CA 1.081 55.140 54.000 0.098 0.000 0.827 122 D CB -0.344 40.493 40.800 0.061 0.000 0.966 122 D HN 0.464 nan 8.370 nan 0.000 0.456 123 L N 0.744 122.027 121.223 0.100 0.000 2.012 123 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 123 L C 2.606 179.557 176.870 0.135 0.000 1.073 123 L CA 0.778 55.675 54.840 0.095 0.000 0.748 123 L CB -0.332 41.774 42.059 0.077 0.000 0.891 123 L HN -0.065 nan 8.230 nan 0.000 0.431 124 V N -0.090 119.923 119.914 0.165 0.000 2.469 124 V HA -0.305 3.815 4.120 -0.000 0.000 0.251 124 V C 2.590 178.910 176.094 0.376 0.000 1.064 124 V CA 1.761 64.197 62.300 0.226 0.000 1.066 124 V CB -0.890 30.982 31.823 0.082 0.000 0.667 124 V HN 0.510 nan 8.190 nan 0.000 0.461 125 A N -0.447 122.575 122.820 0.337 0.000 1.970 125 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 125 A C 1.976 179.634 177.584 0.123 0.000 1.170 125 A CA 1.406 53.585 52.037 0.235 0.000 0.645 125 A CB -0.369 18.674 19.000 0.071 0.000 0.816 125 A HN 0.517 nan 8.150 nan 0.000 0.447 126 D N -0.500 119.961 120.400 0.101 0.000 2.183 126 D HA -0.107 4.533 4.640 -0.000 0.000 0.203 126 D C 1.971 178.299 176.300 0.045 0.000 0.969 126 D CA 0.844 54.878 54.000 0.056 0.000 0.842 126 D CB -0.298 40.530 40.800 0.047 0.000 0.957 126 D HN 0.472 nan 8.370 nan 0.000 0.484 127 R N -0.068 120.477 120.500 0.075 0.000 2.193 127 R HA -0.090 4.250 4.340 -0.000 0.000 0.229 127 R C 1.248 177.510 176.300 -0.062 0.000 1.110 127 R CA 1.462 57.579 56.100 0.030 0.000 0.988 127 R CB 0.126 30.484 30.300 0.097 0.000 0.871 127 R HN 0.298 nan 8.270 nan 0.000 0.458 128 G N -1.364 107.419 108.800 -0.028 0.000 2.336 128 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.194 128 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.194 128 G C -0.474 174.393 174.900 -0.054 0.000 0.999 128 G CA -0.036 45.019 45.100 -0.076 0.000 0.669 128 G HN 0.493 nan 8.290 nan 0.000 0.482 129 H N 1.683 120.822 119.070 0.116 0.000 2.972 129 H HA 0.418 4.974 4.556 -0.000 0.000 0.343 129 H C 0.044 175.521 175.328 0.248 0.000 1.054 129 H CA 0.664 56.814 56.048 0.169 0.000 1.412 129 H CB 0.638 30.502 29.762 0.170 0.000 1.385 129 H HN 0.084 nan 8.280 nan 0.000 0.600 130 E N 3.496 123.892 120.200 0.326 0.000 2.156 130 E HA 0.302 4.652 4.350 -0.000 0.000 0.279 130 E C -0.799 175.999 176.600 0.331 0.000 0.965 130 E CA -0.429 56.087 56.400 0.193 0.000 0.789 130 E CB 0.998 30.750 29.700 0.086 0.000 1.098 130 E HN 0.518 nan 8.360 nan 0.000 0.397 131 F N -0.798 119.163 119.950 0.017 0.000 2.769 131 F HA 0.390 4.917 4.527 -0.000 0.000 0.313 131 F C -1.092 174.707 175.800 -0.001 0.000 1.146 131 F CA -0.984 57.016 58.000 0.000 0.000 0.934 131 F CB 1.354 40.342 39.000 -0.021 0.000 1.283 131 F HN 0.016 nan 8.300 nan 0.000 0.443 132 D N 2.441 122.895 120.400 0.090 0.000 2.607 132 D HA 0.229 4.869 4.640 -0.000 0.000 0.318 132 D C -0.855 175.504 176.300 0.099 0.000 1.212 132 D CA -0.073 53.925 54.000 -0.003 0.000 0.861 132 D CB 1.239 42.039 40.800 0.001 0.000 1.064 132 D HN 0.624 nan 8.370 nan 0.000 0.500 133 R N 0.528 121.166 120.500 0.230 0.000 2.808 133 R HA 0.250 4.590 4.340 -0.000 0.000 0.272 133 R C -0.478 175.953 176.300 0.220 0.000 0.995 133 R CA -0.475 55.754 56.100 0.214 0.000 0.917 133 R CB 2.026 32.451 30.300 0.208 0.000 1.217 133 R HN -0.169 nan 8.270 nan 0.000 0.471 134 D N 0.795 121.276 120.400 0.135 0.000 2.379 134 D HA 0.037 4.677 4.640 -0.000 0.000 0.218 134 D C -0.427 175.932 176.300 0.099 0.000 1.006 134 D CA 0.667 54.734 54.000 0.112 0.000 0.893 134 D CB 0.680 41.521 40.800 0.069 0.000 1.019 134 D HN 0.475 nan 8.370 nan 0.000 0.503 135 E N 0.620 120.865 120.200 0.075 0.000 2.319 135 E HA 0.509 4.859 4.350 -0.000 0.000 0.268 135 E C -0.698 175.896 176.600 -0.010 0.000 1.050 135 E CA -0.396 56.026 56.400 0.035 0.000 0.878 135 E CB 2.722 32.453 29.700 0.052 0.000 1.066 135 E HN -0.265 nan 8.360 nan 0.000 0.406 136 V N 2.869 122.753 119.914 -0.049 0.000 3.036 136 V HA 0.230 4.350 4.120 -0.000 0.000 0.280 136 V C -2.449 173.579 176.094 -0.110 0.000 1.497 136 V CA -1.442 60.794 62.300 -0.106 0.000 0.982 136 V CB 2.425 34.166 31.823 -0.137 0.000 1.171 136 V HN 0.630 nan 8.190 nan 0.000 0.444 137 P HA 0.240 nan 4.420 nan 0.000 0.273 137 P C -0.637 176.605 177.300 -0.095 0.000 1.250 137 P CA -0.032 63.023 63.100 -0.074 0.000 0.793 137 P CB 0.918 32.690 31.700 0.121 0.000 1.011 138 V N 1.401 121.256 119.914 -0.098 0.000 2.408 138 V HA 0.110 4.230 4.120 -0.000 0.000 0.267 138 V C 0.636 176.713 176.094 -0.028 0.000 1.047 138 V CA -0.290 61.941 62.300 -0.116 0.000 0.937 138 V CB 0.983 32.672 31.823 -0.225 0.000 0.999 138 V HN 0.224 nan 8.190 nan 0.000 0.472 139 V N 6.200 126.130 119.914 0.026 0.000 2.472 139 V HA 0.624 4.744 4.120 -0.000 0.000 0.290 139 V C 0.009 176.164 176.094 0.101 0.000 1.037 139 V CA -0.340 61.993 62.300 0.054 0.000 0.908 139 V CB 1.876 33.700 31.823 0.002 0.000 0.985 139 V HN 0.620 nan 8.190 nan 0.000 0.454 140 V N 2.329 122.282 119.914 0.066 0.000 3.130 140 V HA 0.511 4.631 4.120 -0.000 0.000 0.310 140 V C 0.049 176.202 176.094 0.097 0.000 1.158 140 V CA -0.789 61.559 62.300 0.081 0.000 1.029 140 V CB 2.714 34.523 31.823 -0.023 0.000 1.057 140 V HN 0.980 nan 8.190 nan 0.000 0.436 141 S N 0.204 115.974 115.700 0.117 0.000 2.572 141 S HA 0.073 4.543 4.470 -0.000 0.000 0.279 141 S C 0.528 175.216 174.600 0.148 0.000 1.341 141 S CA -0.293 57.974 58.200 0.110 0.000 1.043 141 S CB 0.504 63.762 63.200 0.097 0.000 0.887 141 S HN 0.716 nan 8.310 nan 0.000 0.516 142 D N 1.183 121.656 120.400 0.121 0.000 2.357 142 D HA -0.088 4.552 4.640 -0.000 0.000 0.216 142 D C 0.872 177.253 176.300 0.135 0.000 0.973 142 D CA 0.876 54.955 54.000 0.133 0.000 0.912 142 D CB -0.310 40.544 40.800 0.091 0.000 0.900 142 D HN 0.603 nan 8.370 nan 0.000 0.501 143 D N -0.414 120.062 120.400 0.126 0.000 2.263 143 D HA -0.140 4.500 4.640 -0.000 0.000 0.208 143 D C 1.657 178.025 176.300 0.113 0.000 0.971 143 D CA 0.127 54.185 54.000 0.097 0.000 0.867 143 D CB -0.337 40.512 40.800 0.082 0.000 0.929 143 D HN 0.246 nan 8.370 nan 0.000 0.492 144 F N 2.076 122.049 119.950 0.038 0.000 2.154 144 F HA -0.172 4.355 4.527 -0.000 0.000 0.301 144 F C 1.882 177.691 175.800 0.014 0.000 1.087 144 F CA 1.303 59.324 58.000 0.034 0.000 1.274 144 F CB -0.003 39.034 39.000 0.061 0.000 1.009 144 F HN -0.096 nan 8.300 nan 0.000 0.485 145 E N -0.315 119.881 120.200 -0.006 0.000 2.463 145 E HA -0.173 4.177 4.350 -0.000 0.000 0.201 145 E C 0.982 177.494 176.600 -0.148 0.000 1.045 145 E CA 0.865 57.205 56.400 -0.100 0.000 0.872 145 E CB -0.190 29.526 29.700 0.026 0.000 0.797 145 E HN 0.564 nan 8.360 nan 0.000 0.538 146 D N -0.087 120.233 120.400 -0.133 0.000 2.367 146 D HA 0.067 4.707 4.640 -0.000 0.000 0.207 146 D C 0.726 176.937 176.300 -0.149 0.000 1.034 146 D CA 0.045 53.981 54.000 -0.108 0.000 0.861 146 D CB 0.522 41.291 40.800 -0.052 0.000 0.943 146 D HN 0.119 nan 8.370 nan 0.000 0.515 147 L N 0.819 121.896 121.223 -0.243 0.000 2.499 147 L HA -0.015 4.325 4.340 -0.000 0.000 0.281 147 L C 1.460 178.201 176.870 -0.216 0.000 1.234 147 L CA -0.084 54.613 54.840 -0.238 0.000 0.839 147 L CB 1.177 43.019 42.059 -0.362 0.000 1.104 147 L HN -0.179 nan 8.230 nan 0.000 0.500 148 V N -0.246 119.577 119.914 -0.151 0.000 3.251 148 V HA 0.099 4.219 4.120 -0.000 0.000 0.239 148 V C 0.409 176.437 176.094 -0.109 0.000 1.332 148 V CA 0.326 62.552 62.300 -0.123 0.000 1.224 148 V CB 0.483 32.255 31.823 -0.085 0.000 1.004 148 V HN 0.588 nan 8.190 nan 0.000 0.464 149 K N 1.048 121.393 120.400 -0.093 0.000 2.172 149 K HA 0.386 4.706 4.320 -0.000 0.000 0.276 149 K C 1.024 177.578 176.600 -0.076 0.000 1.013 149 K CA -0.080 56.164 56.287 -0.071 0.000 0.913 149 K CB 1.493 33.964 32.500 -0.049 0.000 1.055 149 K HN 0.100 nan 8.250 nan 0.000 0.461 150 T N 2.007 116.522 114.554 -0.065 0.000 2.684 150 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 150 T C 1.672 176.357 174.700 -0.025 0.000 1.036 150 T CA 1.308 63.374 62.100 -0.056 0.000 1.148 150 T CB 0.070 68.915 68.868 -0.039 0.000 0.863 150 T HN 0.458 nan 8.240 nan 0.000 0.436 151 Q N 0.914 120.702 119.800 -0.019 0.000 2.133 151 Q HA -0.199 4.141 4.340 -0.000 0.000 0.208 151 Q C 2.266 178.261 176.000 -0.007 0.000 0.991 151 Q CA 1.521 57.318 55.803 -0.010 0.000 0.867 151 Q CB -0.328 28.401 28.738 -0.015 0.000 0.911 151 Q HN 0.677 nan 8.270 nan 0.000 0.417 152 E N -0.176 120.016 120.200 -0.014 0.000 2.106 152 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 152 E C 2.085 178.705 176.600 0.034 0.000 0.984 152 E CA 0.973 57.373 56.400 -0.000 0.000 0.806 152 E CB 0.130 29.820 29.700 -0.017 0.000 0.750 152 E HN 0.112 nan 8.360 nan 0.000 0.458 153 V N 0.744 120.677 119.914 0.033 0.000 2.626 153 V HA -0.195 3.925 4.120 -0.000 0.000 0.252 153 V C 2.223 178.396 176.094 0.132 0.000 1.067 153 V CA 0.953 63.323 62.300 0.117 0.000 1.081 153 V CB -0.242 31.613 31.823 0.054 0.000 0.686 153 V HN 0.122 nan 8.190 nan 0.000 0.468 154 V N -0.099 119.863 119.914 0.080 0.000 2.237 154 V HA -0.256 3.864 4.120 -0.000 0.000 0.245 154 V C 2.589 178.685 176.094 0.002 0.000 1.046 154 V CA 2.445 64.785 62.300 0.067 0.000 1.007 154 V CB -0.824 30.999 31.823 -0.002 0.000 0.638 154 V HN 0.556 nan 8.190 nan 0.000 0.445 155 S N 0.144 115.835 115.700 -0.014 0.000 2.368 155 S HA -0.260 4.210 4.470 -0.000 0.000 0.226 155 S C 1.916 176.529 174.600 0.021 0.000 1.044 155 S CA 2.140 60.330 58.200 -0.017 0.000 1.062 155 S CB -0.603 62.595 63.200 -0.003 0.000 0.931 155 S HN 0.443 nan 8.310 nan 0.000 0.440 156 L N 1.771 123.032 121.223 0.063 0.000 2.043 156 L HA -0.070 4.270 4.340 -0.000 0.000 0.212 156 L C 1.948 178.860 176.870 0.069 0.000 1.075 156 L CA 1.665 56.556 54.840 0.084 0.000 0.752 156 L CB -0.716 41.431 42.059 0.146 0.000 0.891 156 L HN 0.315 nan 8.230 nan 0.000 0.432 157 L N -0.880 120.408 121.223 0.108 0.000 2.093 157 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 157 L C 2.489 179.419 176.870 0.100 0.000 1.085 157 L CA 1.388 56.302 54.840 0.124 0.000 0.755 157 L CB -0.579 41.628 42.059 0.246 0.000 0.904 157 L HN 0.349 nan 8.230 nan 0.000 0.435 158 E N 0.189 120.425 120.200 0.059 0.000 2.150 158 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 158 E C 2.256 178.870 176.600 0.023 0.000 0.985 158 E CA 1.012 57.428 56.400 0.027 0.000 0.814 158 E CB -0.113 29.537 29.700 -0.083 0.000 0.752 158 E HN 0.490 nan 8.360 nan 0.000 0.466 159 A N 0.853 123.682 122.820 0.016 0.000 2.014 159 A HA -0.044 4.276 4.320 -0.000 0.000 0.218 159 A C 1.955 179.536 177.584 -0.005 0.000 1.163 159 A CA 0.702 52.748 52.037 0.016 0.000 0.652 159 A CB -0.204 18.812 19.000 0.028 0.000 0.808 159 A HN 0.130 nan 8.150 nan 0.000 0.449 160 L N -0.347 120.854 121.223 -0.037 0.000 2.611 160 L HA 0.064 4.404 4.340 -0.000 0.000 0.229 160 L C -0.342 176.490 176.870 -0.063 0.000 1.137 160 L CA -0.020 54.743 54.840 -0.128 0.000 0.901 160 L CB -0.276 41.660 42.059 -0.205 0.000 1.098 160 L HN 0.305 nan 8.230 nan 0.000 0.456 161 D N -0.364 120.041 120.400 0.008 0.000 2.723 161 D HA -0.161 4.479 4.640 -0.000 0.000 0.236 161 D C 0.756 177.108 176.300 0.086 0.000 1.138 161 D CA 0.587 54.617 54.000 0.051 0.000 0.676 161 D CB -1.215 39.611 40.800 0.044 0.000 1.069 161 D HN 0.169 nan 8.370 nan 0.000 0.430 162 V N -0.824 119.139 119.914 0.081 0.000 3.451 162 V HA -0.025 4.095 4.120 -0.000 0.000 0.288 162 V C 1.709 177.865 176.094 0.103 0.000 1.502 162 V CA 0.245 62.592 62.300 0.078 0.000 1.026 162 V CB 0.441 32.241 31.823 -0.038 0.000 0.840 162 V HN 0.290 nan 8.190 nan 0.000 0.437 163 H N 1.894 120.994 119.070 0.050 0.000 2.489 163 H HA -0.081 4.475 4.556 -0.000 0.000 0.293 163 H C 2.119 177.487 175.328 0.067 0.000 1.066 163 H CA 1.621 57.706 56.048 0.061 0.000 1.305 163 H CB 0.173 29.966 29.762 0.053 0.000 1.386 163 H HN 0.399 nan 8.280 nan 0.000 0.551 164 A N 0.042 122.900 122.820 0.063 0.000 2.024 164 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 164 A C 2.139 179.715 177.584 -0.012 0.000 1.164 164 A CA 1.958 54.011 52.037 0.026 0.000 0.643 164 A CB -0.535 18.506 19.000 0.069 0.000 0.806 164 A HN 0.588 nan 8.150 nan 0.000 0.451 165 D N -0.302 120.107 120.400 0.016 0.000 2.144 165 D HA -0.070 4.570 4.640 -0.000 0.000 0.200 165 D C 1.696 177.983 176.300 -0.023 0.000 0.978 165 D CA 1.049 55.079 54.000 0.050 0.000 0.833 165 D CB -0.180 40.680 40.800 0.100 0.000 0.961 165 D HN 0.493 nan 8.370 nan 0.000 0.470 166 I N 0.368 120.858 120.570 -0.133 0.000 2.394 166 I HA -0.190 3.980 4.170 -0.000 0.000 0.251 166 I C 1.560 177.577 176.117 -0.166 0.000 1.136 166 I CA 0.770 61.972 61.300 -0.162 0.000 1.425 166 I CB -0.143 37.691 38.000 -0.276 0.000 1.079 166 I HN -0.020 nan 8.210 nan 0.000 0.425 167 D N 0.612 120.886 120.400 -0.210 0.000 2.144 167 D HA -0.193 4.447 4.640 -0.000 0.000 0.199 167 D C 2.178 178.456 176.300 -0.036 0.000 0.984 167 D CA 0.991 54.935 54.000 -0.093 0.000 0.834 167 D CB -0.199 40.575 40.800 -0.044 0.000 0.955 167 D HN 0.234 nan 8.370 nan 0.000 0.465 168 R N 0.620 121.104 120.500 -0.027 0.000 2.070 168 R HA -0.065 4.275 4.340 -0.000 0.000 0.233 168 R C 1.896 178.192 176.300 -0.006 0.000 1.137 168 R CA 1.575 57.671 56.100 -0.007 0.000 0.945 168 R CB -0.218 30.086 30.300 0.006 0.000 0.845 168 R HN 0.076 nan 8.270 nan 0.000 0.430 169 A N 0.346 123.163 122.820 -0.005 0.000 2.239 169 A HA -0.084 4.236 4.320 -0.000 0.000 0.209 169 A C 0.770 178.353 177.584 -0.000 0.000 1.171 169 A CA 0.882 52.921 52.037 0.003 0.000 0.768 169 A CB -0.175 18.835 19.000 0.017 0.000 0.790 169 A HN 0.372 nan 8.150 nan 0.000 0.478 170 D N 1.046 121.441 120.400 -0.007 0.000 3.085 170 D HA 0.196 4.836 4.640 -0.000 0.000 0.243 170 D C -0.541 175.760 176.300 0.002 0.000 1.232 170 D CA 0.207 54.205 54.000 -0.004 0.000 0.913 170 D CB -0.519 40.280 40.800 -0.003 0.000 1.108 170 D HN 0.519 nan 8.370 nan 0.000 0.468 171 E N -0.102 120.102 120.200 0.006 0.000 2.313 171 E HA 0.152 4.502 4.350 -0.000 0.000 0.280 171 E C -0.609 176.008 176.600 0.028 0.000 0.898 171 E CA -0.624 55.785 56.400 0.016 0.000 0.803 171 E CB 1.307 31.017 29.700 0.016 0.000 1.286 171 E HN 0.174 nan 8.360 nan 0.000 0.401 172 T N 0.177 114.756 114.554 0.042 0.000 2.922 172 T HA 0.419 4.769 4.350 -0.000 0.000 0.285 172 T C -0.070 174.709 174.700 0.133 0.000 1.005 172 T CA -0.818 61.337 62.100 0.090 0.000 1.061 172 T CB 1.760 70.680 68.868 0.086 0.000 1.007 172 T HN 0.297 nan 8.240 nan 0.000 0.502 173 K N 2.457 122.945 120.400 0.145 0.000 2.292 173 K HA 0.450 4.770 4.320 -0.000 0.000 0.257 173 K C -0.950 175.698 176.600 0.080 0.000 0.940 173 K CA -0.888 55.454 56.287 0.093 0.000 0.811 173 K CB 1.129 33.658 32.500 0.048 0.000 1.120 173 K HN 0.710 nan 8.250 nan 0.000 0.428 174 I N 5.551 126.124 120.570 0.005 0.000 2.269 174 I HA 0.099 4.269 4.170 -0.000 0.000 0.293 174 I C 0.095 176.148 176.117 -0.106 0.000 1.106 174 I CA -0.487 60.721 61.300 -0.152 0.000 1.248 174 I CB 0.680 38.570 38.000 -0.183 0.000 1.444 174 I HN 0.511 nan 8.210 nan 0.000 0.497 175 K N 4.382 124.722 120.400 -0.101 0.000 2.559 175 K HA 0.185 4.505 4.320 -0.000 0.000 0.279 175 K C 0.352 176.912 176.600 -0.066 0.000 0.967 175 K CA -0.209 56.038 56.287 -0.065 0.000 1.000 175 K CB 0.436 32.902 32.500 -0.056 0.000 0.890 175 K HN 0.653 nan 8.250 nan 0.000 0.501 176 A N 1.723 124.517 122.820 -0.044 0.000 2.340 176 A HA 0.634 4.954 4.320 -0.000 0.000 0.268 176 A C 0.525 178.086 177.584 -0.039 0.000 1.100 176 A CA 0.444 52.457 52.037 -0.039 0.000 0.803 176 A CB 0.289 19.272 19.000 -0.027 0.000 1.043 176 A HN 0.836 nan 8.150 nan 0.000 0.488 177 G N 0.366 109.143 108.800 -0.038 0.000 2.541 177 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.686 177 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.686 177 G C -0.005 174.870 174.900 -0.041 0.000 1.286 177 G CA -0.049 45.030 45.100 -0.035 0.000 0.894 177 G HN 0.761 nan 8.290 nan 0.000 0.575 178 Q N -0.039 119.740 119.800 -0.036 0.000 2.466 178 Q HA 0.129 4.469 4.340 -0.000 0.000 0.210 178 Q C 2.431 178.406 176.000 -0.041 0.000 0.961 178 Q CA 0.770 56.551 55.803 -0.037 0.000 0.953 178 Q CB 0.037 28.756 28.738 -0.031 0.000 1.011 178 Q HN 0.920 nan 8.270 nan 0.000 0.516 179 G N 0.500 109.274 108.800 -0.044 0.000 2.448 179 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.219 179 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.219 179 G C 1.385 176.258 174.900 -0.046 0.000 1.127 179 G CA 0.961 46.035 45.100 -0.043 0.000 0.766 179 G HN 0.370 nan 8.290 nan 0.000 0.552 180 S N 0.823 116.488 115.700 -0.059 0.000 2.387 180 S HA -0.024 4.446 4.470 -0.000 0.000 0.230 180 S C 2.547 177.117 174.600 -0.049 0.000 1.035 180 S CA 1.697 59.853 58.200 -0.073 0.000 1.014 180 S CB -0.354 62.792 63.200 -0.090 0.000 0.836 180 S HN 0.554 nan 8.310 nan 0.000 0.466 181 A N 0.577 123.373 122.820 -0.040 0.000 2.167 181 A HA 0.214 4.534 4.320 -0.000 0.000 0.214 181 A C 1.938 179.508 177.584 -0.024 0.000 1.151 181 A CA 0.367 52.386 52.037 -0.029 0.000 0.735 181 A CB -0.180 18.804 19.000 -0.027 0.000 0.802 181 A HN 0.604 nan 8.150 nan 0.000 0.467 182 R N -1.416 119.068 120.500 -0.027 0.000 2.546 182 R HA 0.308 4.648 4.340 -0.000 0.000 0.320 182 R C 0.935 177.227 176.300 -0.014 0.000 1.021 182 R CA 0.442 56.528 56.100 -0.023 0.000 1.088 182 R CB 0.303 30.583 30.300 -0.034 0.000 1.278 182 R HN 0.538 nan 8.270 nan 0.000 0.557 183 G N 1.838 110.633 108.800 -0.009 0.000 2.157 183 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.239 183 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.239 183 G C 0.338 175.248 174.900 0.016 0.000 0.982 183 G CA -0.319 44.786 45.100 0.008 0.000 0.650 183 G HN 0.326 nan 8.290 nan 0.000 0.527 184 R N 0.102 120.599 120.500 -0.005 0.000 3.335 184 R HA 0.344 4.684 4.340 -0.000 0.000 0.337 184 R C 1.590 177.869 176.300 -0.036 0.000 1.283 184 R CA 0.040 56.139 56.100 -0.002 0.000 1.246 184 R CB 0.421 30.713 30.300 -0.012 0.000 1.464 184 R HN 0.333 nan 8.270 nan 0.000 0.607 185 K N 0.335 120.695 120.400 -0.067 0.000 2.062 185 K HA -0.045 4.275 4.320 -0.000 0.000 0.205 185 K C -0.187 176.213 176.600 -0.335 0.000 1.051 185 K CA 1.292 57.429 56.287 -0.250 0.000 0.941 185 K CB 0.237 32.503 32.500 -0.389 0.000 0.719 185 K HN 0.123 nan 8.250 nan 0.000 0.440 186 Y N -0.180 120.118 120.300 -0.004 0.000 2.534 186 Y HA 0.365 4.915 4.550 -0.000 0.000 0.329 186 Y C -0.142 175.757 175.900 -0.003 0.000 1.154 186 Y CA -0.988 57.111 58.100 -0.003 0.000 1.192 186 Y CB 1.514 39.974 38.460 -0.001 0.000 1.275 186 Y HN 0.018 nan 8.280 nan 0.000 0.491 187 R N 0.984 121.598 120.500 0.190 0.000 2.663 187 R HA 0.701 5.041 4.340 -0.000 0.000 0.267 187 R C -1.954 174.397 176.300 0.085 0.000 1.038 187 R CA -1.004 55.156 56.100 0.099 0.000 0.886 187 R CB 1.686 32.018 30.300 0.055 0.000 1.249 187 R HN 0.838 nan 8.270 nan 0.000 0.463 188 R N 1.410 121.942 120.500 0.053 0.000 2.710 188 R HA 0.629 4.969 4.340 -0.000 0.000 0.270 188 R C -2.728 173.585 176.300 0.021 0.000 1.021 188 R CA -1.997 54.125 56.100 0.037 0.000 0.889 188 R CB 1.444 31.762 30.300 0.030 0.000 1.243 188 R HN 0.516 nan 8.270 nan 0.000 0.464 189 P HA 0.062 nan 4.420 nan 0.000 0.267 189 P C -1.014 176.291 177.300 0.008 0.000 1.201 189 P CA -0.045 63.052 63.100 -0.005 0.000 0.775 189 P CB 0.600 32.290 31.700 -0.016 0.000 0.854 190 A N 1.629 124.452 122.820 0.004 0.000 2.274 190 A HA 0.526 4.846 4.320 -0.000 0.000 0.309 190 A C 0.850 178.493 177.584 0.098 0.000 1.226 190 A CA 0.015 52.079 52.037 0.045 0.000 0.853 190 A CB 0.191 19.220 19.000 0.049 0.000 1.146 190 A HN 0.574 nan 8.150 nan 0.000 0.518 191 S N 3.309 119.077 115.700 0.113 0.000 4.041 191 S HA 0.553 5.023 4.470 -0.000 0.000 0.194 191 S C 0.382 175.022 174.600 0.066 0.000 0.942 191 S CA -0.369 57.922 58.200 0.152 0.000 1.642 191 S CB -0.605 62.646 63.200 0.084 0.000 0.665 191 S HN 0.567 nan 8.310 nan 0.000 0.698 192 I N 2.322 122.856 120.570 -0.060 0.000 2.529 192 I HA 0.322 4.492 4.170 -0.000 0.000 0.284 192 I C -0.587 175.339 176.117 -0.319 0.000 1.082 192 I CA -0.524 60.582 61.300 -0.324 0.000 1.406 192 I CB 0.973 38.643 38.000 -0.549 0.000 1.405 192 I HN 0.393 nan 8.210 nan 0.000 0.548 193 L N 7.501 128.471 121.223 -0.421 0.000 2.282 193 L HA 0.498 4.838 4.340 -0.000 0.000 0.288 193 L C -1.277 175.311 176.870 -0.470 0.000 1.033 193 L CA 0.254 54.928 54.840 -0.275 0.000 0.807 193 L CB 0.656 42.578 42.059 -0.229 0.000 1.209 193 L HN 0.234 nan 8.230 nan 0.000 0.423 194 F N 5.103 124.975 119.950 -0.129 0.000 2.402 194 F HA 0.497 5.024 4.527 -0.000 0.000 0.355 194 F C -0.136 175.583 175.800 -0.136 0.000 1.123 194 F CA -0.724 57.198 58.000 -0.130 0.000 1.021 194 F CB 1.643 40.655 39.000 0.019 0.000 1.160 194 F HN 0.119 nan 8.300 nan 0.000 0.451 195 V N 3.399 123.232 119.914 -0.135 0.000 2.333 195 V HA 0.429 4.549 4.120 -0.000 0.000 0.274 195 V C 0.256 176.364 176.094 0.023 0.000 1.028 195 V CA -0.584 61.629 62.300 -0.145 0.000 0.851 195 V CB 0.921 32.457 31.823 -0.477 0.000 1.000 195 V HN 0.900 nan 8.190 nan 0.000 0.456 196 T N 1.190 115.806 114.554 0.104 0.000 2.864 196 T HA 0.458 4.808 4.350 -0.000 0.000 0.276 196 T C 0.904 175.674 174.700 0.117 0.000 1.006 196 T CA 0.186 62.379 62.100 0.155 0.000 0.970 196 T CB 1.817 70.793 68.868 0.181 0.000 1.420 196 T HN 0.432 nan 8.240 nan 0.000 0.601 197 S N -1.391 114.375 115.700 0.109 0.000 2.830 197 S HA 0.129 4.599 4.470 -0.000 0.000 0.249 197 S C 1.085 175.723 174.600 0.063 0.000 1.084 197 S CA 0.135 58.387 58.200 0.087 0.000 0.852 197 S CB -0.251 63.004 63.200 0.090 0.000 0.802 197 S HN 0.642 nan 8.310 nan 0.000 0.481 198 D N 1.260 121.693 120.400 0.056 0.000 2.197 198 D HA 0.226 4.865 4.640 -0.000 0.000 0.212 198 D C 0.166 176.483 176.300 0.028 0.000 0.963 198 D CA 0.899 54.921 54.000 0.037 0.000 0.864 198 D CB 0.293 41.110 40.800 0.028 0.000 1.009 198 D HN 0.569 nan 8.370 nan 0.000 0.479 199 E N -0.306 119.910 120.200 0.028 0.000 2.392 199 E HA 0.354 4.704 4.350 -0.000 0.000 0.279 199 E C -2.758 173.855 176.600 0.023 0.000 0.964 199 E CA -1.881 54.529 56.400 0.017 0.000 0.777 199 E CB 2.564 32.264 29.700 -0.000 0.000 1.249 199 E HN -0.201 nan 8.360 nan 0.000 0.449 200 P HA -0.058 nan 4.420 nan 0.000 0.267 200 P C -0.435 176.866 177.300 0.003 0.000 1.200 200 P CA -0.061 63.057 63.100 0.029 0.000 0.772 200 P CB 0.532 32.245 31.700 0.020 0.000 0.855 201 S N 1.697 117.405 115.700 0.014 0.000 2.457 201 S HA 0.029 4.499 4.470 -0.000 0.000 0.294 201 S C 1.117 175.642 174.600 -0.125 0.000 1.201 201 S CA -0.041 58.107 58.200 -0.087 0.000 1.112 201 S CB -0.838 62.311 63.200 -0.086 0.000 1.018 201 S HN 0.372 nan 8.310 nan 0.000 0.511 202 T N 5.116 119.594 114.554 -0.127 0.000 2.867 202 T HA -0.048 4.302 4.350 -0.000 0.000 0.268 202 T C 2.055 176.670 174.700 -0.140 0.000 1.057 202 T CA 1.299 63.334 62.100 -0.109 0.000 1.136 202 T CB -0.302 68.512 68.868 -0.091 0.000 0.874 202 T HN 0.775 nan 8.240 nan 0.000 0.466 203 A N 0.865 123.562 122.820 -0.204 0.000 2.014 203 A HA 0.420 4.740 4.320 -0.000 0.000 0.218 203 A C 2.378 179.828 177.584 -0.224 0.000 1.163 203 A CA 1.337 53.246 52.037 -0.213 0.000 0.652 203 A CB -0.500 18.333 19.000 -0.279 0.000 0.808 203 A HN 0.496 nan 8.150 nan 0.000 0.449 204 A N 0.182 122.823 122.820 -0.298 0.000 2.197 204 A HA 0.134 4.454 4.320 -0.000 0.000 0.210 204 A C 2.029 179.455 177.584 -0.263 0.000 1.180 204 A CA 0.667 52.454 52.037 -0.418 0.000 0.846 204 A CB -0.307 18.103 19.000 -0.984 0.000 0.884 204 A HN 0.619 nan 8.150 nan 0.000 0.487 205 R N 0.326 120.733 120.500 -0.154 0.000 2.103 205 R HA -0.180 4.160 4.340 -0.000 0.000 0.242 205 R C 1.360 177.644 176.300 -0.027 0.000 1.142 205 R CA 2.090 58.156 56.100 -0.057 0.000 0.960 205 R CB -0.700 29.577 30.300 -0.039 0.000 0.858 205 R HN 0.364 nan 8.270 nan 0.000 0.439 206 N N 0.247 118.923 118.700 -0.039 0.000 2.521 206 N HA 0.084 4.824 4.740 -0.000 0.000 0.188 206 N C -0.243 175.265 175.510 -0.002 0.000 1.146 206 N CA -0.015 53.024 53.050 -0.019 0.000 0.893 206 N CB 0.091 38.562 38.487 -0.026 0.000 0.975 206 N HN 0.182 nan 8.380 nan 0.000 0.451 207 L N 1.132 122.359 121.223 0.006 0.000 2.453 207 L HA 0.159 4.499 4.340 -0.000 0.000 0.272 207 L C 0.585 177.488 176.870 0.054 0.000 1.182 207 L CA -0.786 54.081 54.840 0.044 0.000 0.858 207 L CB 0.390 42.499 42.059 0.083 0.000 1.120 207 L HN 0.116 nan 8.230 nan 0.000 0.474 208 A N 3.178 126.022 122.820 0.038 0.000 2.583 208 A HA 0.282 4.602 4.320 -0.000 0.000 0.249 208 A C 1.387 178.997 177.584 0.042 0.000 1.035 208 A CA 0.680 52.733 52.037 0.026 0.000 0.777 208 A CB -0.579 18.426 19.000 0.008 0.000 0.942 208 A HN 1.197 nan 8.150 nan 0.000 0.516 209 G N 1.162 109.986 108.800 0.040 0.000 2.196 209 G HA2 0.076 4.035 3.960 -0.000 0.000 0.268 209 G HA3 0.076 4.035 3.960 -0.000 0.000 0.268 209 G C 0.630 175.577 174.900 0.080 0.000 0.975 209 G CA 0.812 45.943 45.100 0.051 0.000 0.648 209 G HN 2.266 nan 8.290 nan 0.000 0.538 210 A N -0.345 122.542 122.820 0.111 0.000 2.340 210 A HA 0.616 4.936 4.320 -0.000 0.000 0.268 210 A C -0.024 177.647 177.584 0.146 0.000 1.100 210 A CA 0.059 52.207 52.037 0.185 0.000 0.803 210 A CB 0.610 19.800 19.000 0.318 0.000 1.043 210 A HN 0.241 nan 8.150 nan 0.000 0.488 211 D N 0.267 120.766 120.400 0.165 0.000 2.738 211 D HA 0.477 5.117 4.640 -0.000 0.000 0.237 211 D C -0.745 175.655 176.300 0.167 0.000 1.123 211 D CA -0.026 54.042 54.000 0.114 0.000 0.856 211 D CB 2.133 42.968 40.800 0.058 0.000 1.552 211 D HN 0.486 nan 8.370 nan 0.000 0.480 212 V N -1.160 118.826 119.914 0.119 0.000 2.667 212 V HA 1.018 5.138 4.120 -0.000 0.000 0.308 212 V C -0.368 175.766 176.094 0.067 0.000 1.048 212 V CA -0.519 61.858 62.300 0.129 0.000 0.928 212 V CB 1.340 33.213 31.823 0.083 0.000 1.004 212 V HN 0.719 nan 8.190 nan 0.000 0.444 213 A N 2.344 125.198 122.820 0.056 0.000 2.588 213 A HA 0.899 5.219 4.320 -0.000 0.000 0.290 213 A C -0.428 177.172 177.584 0.026 0.000 1.136 213 A CA -0.566 51.484 52.037 0.021 0.000 0.681 213 A CB 1.731 20.723 19.000 -0.013 0.000 1.282 213 A HN 0.961 nan 8.150 nan 0.000 0.421 214 T N 0.067 114.635 114.554 0.022 0.000 2.887 214 T HA 0.555 4.905 4.350 -0.000 0.000 0.288 214 T C 1.316 176.039 174.700 0.039 0.000 1.021 214 T CA 0.373 62.495 62.100 0.037 0.000 1.000 214 T CB 1.580 70.471 68.868 0.037 0.000 1.034 214 T HN 1.430 nan 8.240 nan 0.000 0.467 215 A N 2.043 124.903 122.820 0.065 0.000 1.908 215 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 215 A C 2.388 180.013 177.584 0.069 0.000 1.181 215 A CA 2.483 54.575 52.037 0.093 0.000 0.627 215 A CB -0.981 18.099 19.000 0.134 0.000 0.818 215 A HN 0.906 nan 8.150 nan 0.000 0.445 216 S N 0.249 115.981 115.700 0.053 0.000 2.423 216 S HA -0.144 4.326 4.470 -0.000 0.000 0.231 216 S C 1.278 175.896 174.600 0.029 0.000 1.014 216 S CA 1.294 59.517 58.200 0.040 0.000 0.965 216 S CB -0.303 62.917 63.200 0.034 0.000 0.785 216 S HN 0.858 nan 8.310 nan 0.000 0.495 217 E N 0.316 120.532 120.200 0.027 0.000 2.714 217 E HA 0.373 4.723 4.350 -0.000 0.000 0.219 217 E C 0.008 176.616 176.600 0.013 0.000 0.979 217 E CA -0.446 55.965 56.400 0.018 0.000 1.092 217 E CB 0.348 30.058 29.700 0.016 0.000 1.049 217 E HN 0.248 nan 8.360 nan 0.000 0.487 218 V N 2.755 122.677 119.914 0.014 0.000 2.673 218 V HA 0.084 4.204 4.120 -0.000 0.000 0.303 218 V C -0.523 175.571 176.094 0.001 0.000 1.046 218 V CA 0.174 62.475 62.300 0.001 0.000 1.126 218 V CB 0.153 31.970 31.823 -0.011 0.000 0.934 218 V HN 0.565 nan 8.190 nan 0.000 0.487 219 N N 3.298 121.996 118.700 -0.004 0.000 2.815 219 N HA 0.445 5.185 4.740 -0.000 0.000 0.315 219 N C 0.597 176.104 175.510 -0.006 0.000 1.320 219 N CA -0.098 52.950 53.050 -0.003 0.000 0.846 219 N CB 0.723 39.210 38.487 0.000 0.000 1.344 219 N HN 0.411 nan 8.380 nan 0.000 0.593 220 T N -0.477 114.074 114.554 -0.004 0.000 2.720 220 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 220 T C 1.149 175.849 174.700 0.000 0.000 1.037 220 T CA 1.434 63.532 62.100 -0.004 0.000 1.144 220 T CB -0.344 68.522 68.868 -0.003 0.000 0.864 220 T HN 0.494 nan 8.240 nan 0.000 0.444 221 E N 1.218 121.419 120.200 0.002 0.000 2.031 221 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 221 E C 2.113 178.716 176.600 0.005 0.000 0.994 221 E CA 1.606 58.010 56.400 0.006 0.000 0.800 221 E CB -0.209 29.495 29.700 0.007 0.000 0.752 221 E HN 0.713 nan 8.360 nan 0.000 0.447 222 D N 0.336 120.736 120.400 -0.002 0.000 2.219 222 D HA -0.152 4.488 4.640 -0.000 0.000 0.205 222 D C 1.710 177.998 176.300 -0.021 0.000 0.970 222 D CA 0.510 54.505 54.000 -0.009 0.000 0.851 222 D CB -0.198 40.593 40.800 -0.016 0.000 0.943 222 D HN 0.075 nan 8.370 nan 0.000 0.488 223 L N -0.061 121.152 121.223 -0.017 0.000 2.270 223 L HA 0.336 4.676 4.340 -0.000 0.000 0.210 223 L C 0.971 177.845 176.870 0.008 0.000 1.104 223 L CA 0.576 55.408 54.840 -0.013 0.000 0.804 223 L CB -0.477 41.579 42.059 -0.005 0.000 0.937 223 L HN 0.194 nan 8.230 nan 0.000 0.450 224 A N 0.059 122.887 122.820 0.013 0.000 3.370 224 A HA 0.494 4.814 4.320 -0.000 0.000 0.295 224 A C -2.512 175.086 177.584 0.023 0.000 1.030 224 A CA -0.937 51.115 52.037 0.025 0.000 0.883 224 A CB -0.221 18.791 19.000 0.020 0.000 1.191 224 A HN -0.070 nan 8.150 nan 0.000 0.507 225 P HA 0.087 nan 4.420 nan 0.000 0.261 225 P C 1.114 178.424 177.300 0.016 0.000 1.173 225 P CA 2.168 65.281 63.100 0.023 0.000 0.760 225 P CB 0.574 32.291 31.700 0.030 0.000 0.783 226 G N 2.882 111.689 108.800 0.012 0.000 2.187 226 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.261 226 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.261 226 G C 0.912 175.817 174.900 0.008 0.000 1.000 226 G CA 0.557 45.662 45.100 0.008 0.000 0.718 226 G HN 1.052 nan 8.290 nan 0.000 0.519 227 G N -1.783 107.024 108.800 0.011 0.000 2.184 227 G HA2 0.154 4.114 3.960 -0.000 0.000 0.264 227 G HA3 0.154 4.114 3.960 -0.000 0.000 0.264 227 G C 0.698 175.606 174.900 0.013 0.000 0.975 227 G CA 1.270 46.376 45.100 0.010 0.000 0.642 227 G HN 2.330 nan 8.290 nan 0.000 0.536 228 A N 1.046 123.875 122.820 0.016 0.000 2.302 228 A HA 0.738 5.058 4.320 -0.000 0.000 0.295 228 A C -1.690 175.914 177.584 0.034 0.000 1.235 228 A CA -1.136 50.914 52.037 0.021 0.000 0.876 228 A CB 0.784 19.793 19.000 0.014 0.000 1.133 228 A HN 0.179 nan 8.150 nan 0.000 0.533 229 P HA 0.418 nan 4.420 nan 0.000 0.274 229 P C 0.640 177.978 177.300 0.063 0.000 1.237 229 P CA 1.014 64.139 63.100 0.041 0.000 0.793 229 P CB 0.778 32.498 31.700 0.032 0.000 0.977 230 G N 0.313 109.153 108.800 0.066 0.000 2.467 230 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.242 230 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.242 230 G C -0.156 174.804 174.900 0.100 0.000 1.127 230 G CA -0.621 44.527 45.100 0.080 0.000 0.924 230 G HN 0.684 nan 8.290 nan 0.000 0.499 231 R N -0.022 120.505 120.500 0.047 0.000 2.357 231 R HA 0.525 4.865 4.340 -0.000 0.000 0.296 231 R C 0.609 176.692 176.300 -0.362 0.000 1.052 231 R CA -0.982 55.098 56.100 -0.033 0.000 0.988 231 R CB 0.426 30.723 30.300 -0.006 0.000 1.025 231 R HN 0.413 nan 8.270 nan 0.000 0.469 232 L N 4.587 125.245 121.223 -0.943 0.000 2.638 232 L HA 0.117 4.457 4.340 -0.000 0.000 0.273 232 L C -0.906 175.622 176.870 -0.571 0.000 1.147 232 L CA 1.179 55.541 54.840 -0.796 0.000 0.941 232 L CB 0.419 41.892 42.059 -0.976 0.000 1.251 232 L HN 0.641 nan 8.230 nan 0.000 0.479 233 T N 3.870 118.183 114.554 -0.401 0.000 2.950 233 T HA 0.635 4.985 4.350 -0.000 0.000 0.288 233 T C -0.834 173.657 174.700 -0.348 0.000 1.035 233 T CA -0.445 61.426 62.100 -0.381 0.000 1.028 233 T CB 2.045 70.768 68.868 -0.241 0.000 1.109 233 T HN 0.478 nan 8.240 nan 0.000 0.514 234 V N 2.520 122.168 119.914 -0.443 0.000 2.462 234 V HA 0.647 4.767 4.120 -0.000 0.000 0.288 234 V C -1.613 174.340 176.094 -0.236 0.000 1.020 234 V CA -0.744 61.371 62.300 -0.309 0.000 0.857 234 V CB -0.059 31.483 31.823 -0.470 0.000 1.013 234 V HN 0.714 nan 8.190 nan 0.000 0.431 235 F N 3.113 122.979 119.950 -0.140 0.000 2.364 235 F HA 0.714 5.241 4.527 0.000 0.000 0.316 235 F C 1.073 176.843 175.800 -0.051 0.000 1.133 235 F CA -0.274 57.694 58.000 -0.054 0.000 1.051 235 F CB 1.493 40.485 39.000 -0.014 0.000 1.342 235 F HN 0.454 nan 8.300 nan 0.000 0.507 236 T N -0.106 114.592 114.554 0.240 0.000 2.888 236 T HA 0.201 4.551 4.350 -0.000 0.000 0.284 236 T C 0.801 175.592 174.700 0.153 0.000 1.017 236 T CA -0.424 61.774 62.100 0.164 0.000 1.022 236 T CB 1.471 70.448 68.868 0.183 0.000 1.013 236 T HN 0.656 nan 8.240 nan 0.000 0.465 237 E N 2.559 122.823 120.200 0.107 0.000 2.095 237 E HA -0.193 4.157 4.350 -0.000 0.000 0.212 237 E C 1.953 178.598 176.600 0.076 0.000 1.044 237 E CA 2.719 59.162 56.400 0.070 0.000 0.857 237 E CB -0.554 29.182 29.700 0.060 0.000 0.764 237 E HN 0.522 nan 8.360 nan 0.000 0.462 238 S N -0.207 115.547 115.700 0.090 0.000 2.368 238 S HA -0.064 4.406 4.470 -0.000 0.000 0.224 238 S C 1.970 176.639 174.600 0.116 0.000 1.029 238 S CA 0.970 59.222 58.200 0.086 0.000 0.988 238 S CB -0.621 62.627 63.200 0.080 0.000 0.838 238 S HN 0.567 nan 8.310 nan 0.000 0.462 239 A N 1.872 124.786 122.820 0.158 0.000 1.873 239 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 239 A C 2.101 179.852 177.584 0.277 0.000 1.193 239 A CA 1.458 53.628 52.037 0.221 0.000 0.629 239 A CB -1.028 18.128 19.000 0.261 0.000 0.826 239 A HN 0.462 nan 8.150 nan 0.000 0.447 240 L N -0.944 120.428 121.223 0.247 0.000 2.051 240 L HA -0.279 4.061 4.340 -0.000 0.000 0.214 240 L C 2.900 179.813 176.870 0.072 0.000 1.076 240 L CA 1.706 56.588 54.840 0.070 0.000 0.758 240 L CB -0.456 41.547 42.059 -0.093 0.000 0.890 240 L HN 0.484 nan 8.230 nan 0.000 0.433 241 A N -0.941 121.922 122.820 0.071 0.000 1.929 241 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 241 A C 2.067 179.695 177.584 0.073 0.000 1.176 241 A CA 1.415 53.487 52.037 0.057 0.000 0.628 241 A CB -0.359 18.667 19.000 0.043 0.000 0.816 241 A HN 0.507 nan 8.150 nan 0.000 0.444 242 E N -0.452 119.805 120.200 0.094 0.000 2.047 242 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 242 E C 1.962 178.617 176.600 0.090 0.000 0.987 242 E CA 1.118 57.570 56.400 0.086 0.000 0.799 242 E CB -0.249 29.506 29.700 0.093 0.000 0.752 242 E HN 0.305 nan 8.360 nan 0.000 0.449 243 V N 1.589 121.585 119.914 0.137 0.000 2.370 243 V HA -0.360 3.760 4.120 -0.000 0.000 0.252 243 V C 2.332 178.459 176.094 0.055 0.000 1.068 243 V CA 1.904 64.281 62.300 0.129 0.000 1.061 243 V CB -0.754 31.222 31.823 0.256 0.000 0.656 243 V HN 0.362 nan 8.190 nan 0.000 0.455 244 A N -0.402 122.462 122.820 0.073 0.000 1.958 244 A HA -0.302 4.018 4.320 -0.000 0.000 0.221 244 A C 1.999 179.593 177.584 0.015 0.000 1.178 244 A CA 2.245 54.311 52.037 0.047 0.000 0.642 244 A CB -0.438 18.597 19.000 0.058 0.000 0.816 244 A HN 0.724 nan 8.150 nan 0.000 0.453 245 E N -0.832 119.380 120.200 0.020 0.000 2.479 245 E HA 0.043 4.393 4.350 -0.000 0.000 0.193 245 E C 0.541 177.142 176.600 0.002 0.000 1.049 245 E CA -0.422 55.984 56.400 0.011 0.000 0.870 245 E CB 0.223 29.933 29.700 0.017 0.000 0.944 245 E HN 0.388 nan 8.360 nan 0.000 0.492 246 R N 0.000 120.498 120.500 -0.003 0.000 2.786 246 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 246 R CA 0.000 56.095 56.100 -0.009 0.000 0.921 246 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535