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 2zyz_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIGYLRGLAV IVEDVEFARR LYKEGFYGRF LGYDKVKRDE VEKINAPLIL DATA SEQUENCE GLYEALYLAE KGRLKVMGED GREVAPEELA ALGRERMRNF DEIYKIYKYF DATA SEQUENCE RDLGYVVKSG LKFGALFSVY EKGPGIDHAP MVVVFLEPDK GISATDITRG DATA SEQUENCE GRLSHSVRKT WTLATVLRQT GEVVLLGFGW ARL 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 0.000 175.912 176.300 -0.646 0.000 1.140 1 M CA 0.000 54.603 55.300 -1.161 0.000 0.988 1 M CB 0.000 32.267 32.600 -0.555 0.000 1.302 2 I N 0.924 121.269 120.570 -0.376 0.000 2.396 2 I HA 0.592 4.736 4.170 -0.043 0.000 0.292 2 I C 0.690 176.743 176.117 -0.107 0.000 0.999 2 I CA -0.411 60.761 61.300 -0.214 0.000 1.310 2 I CB 1.618 39.455 38.000 -0.272 0.000 1.404 2 I HN 0.261 nan 8.210 nan 0.000 0.496 3 G N 4.856 113.523 108.800 -0.222 0.000 2.563 3 G HA2 0.614 4.548 3.960 -0.043 0.000 0.302 3 G HA3 0.614 4.548 3.960 -0.043 0.000 0.302 3 G C -1.792 172.845 174.900 -0.438 0.000 1.301 3 G CA -0.369 44.583 45.100 -0.247 0.000 0.965 3 G HN 0.377 nan 8.290 nan 0.000 0.480 4 Y N 0.329 120.657 120.300 0.047 0.000 2.331 4 Y HA 0.417 4.941 4.550 -0.043 0.000 0.338 4 Y C 0.284 176.194 175.900 0.017 0.000 0.992 4 Y CA -0.889 57.228 58.100 0.028 0.000 1.121 4 Y CB 1.996 40.471 38.460 0.026 0.000 1.184 4 Y HN 0.411 nan 8.280 nan 0.000 0.469 5 L N 5.484 126.776 121.223 0.114 0.000 2.433 5 L HA 0.304 4.618 4.340 -0.043 0.000 0.275 5 L C -0.341 176.572 176.870 0.072 0.000 1.128 5 L CA 0.125 55.005 54.840 0.066 0.000 0.875 5 L CB -0.056 42.017 42.059 0.024 0.000 1.171 5 L HN 0.593 nan 8.230 nan 0.000 0.463 6 R N 4.580 125.113 120.500 0.055 0.000 2.494 6 R HA 0.545 4.859 4.340 -0.043 0.000 0.284 6 R C 0.578 176.888 176.300 0.018 0.000 1.525 6 R CA 0.136 56.259 56.100 0.038 0.000 1.460 6 R CB 0.955 31.282 30.300 0.046 0.000 1.134 6 R HN 1.003 nan 8.270 nan 0.000 0.592 7 G N 1.303 110.105 108.800 0.004 0.000 2.728 7 G HA2 -0.323 3.611 3.960 -0.043 0.000 0.269 7 G HA3 -0.323 3.611 3.960 -0.043 0.000 0.269 7 G C 0.243 175.131 174.900 -0.020 0.000 1.334 7 G CA -0.186 44.910 45.100 -0.008 0.000 0.974 7 G HN 0.414 nan 8.290 nan 0.000 0.550 8 L N 1.823 123.036 121.223 -0.017 0.000 2.910 8 L HA 0.671 4.985 4.340 -0.043 0.000 0.252 8 L C 0.926 177.784 176.870 -0.020 0.000 1.195 8 L CA 0.592 55.413 54.840 -0.032 0.000 1.003 8 L CB 0.193 42.233 42.059 -0.032 0.000 1.328 8 L HN 0.956 nan 8.230 nan 0.000 0.540 9 A N -0.390 122.430 122.820 -0.001 0.000 2.569 9 A HA 0.809 5.103 4.320 -0.043 0.000 0.290 9 A C -1.220 176.379 177.584 0.025 0.000 1.136 9 A CA -0.423 51.622 52.037 0.014 0.000 0.710 9 A CB 2.045 21.061 19.000 0.027 0.000 1.303 9 A HN -0.174 nan 8.150 nan 0.000 0.413 10 V N 1.091 121.025 119.914 0.032 0.000 2.540 10 V HA 0.498 4.592 4.120 -0.043 0.000 0.302 10 V C -0.680 175.450 176.094 0.060 0.000 1.035 10 V CA -0.206 62.122 62.300 0.045 0.000 0.873 10 V CB 1.472 33.310 31.823 0.025 0.000 0.992 10 V HN 0.672 nan 8.190 nan 0.000 0.428 11 I N 4.405 125.039 120.570 0.106 0.000 2.406 11 I HA 0.454 4.598 4.170 -0.043 0.000 0.290 11 I C -0.600 175.620 176.117 0.171 0.000 0.999 11 I CA -0.862 60.509 61.300 0.119 0.000 1.124 11 I CB 2.142 40.221 38.000 0.131 0.000 1.289 11 I HN 0.254 nan 8.210 nan 0.000 0.441 12 V N 6.496 126.475 119.914 0.108 0.000 2.350 12 V HA 0.203 4.297 4.120 -0.043 0.000 0.276 12 V C 0.718 176.916 176.094 0.174 0.000 1.028 12 V CA -0.149 62.229 62.300 0.129 0.000 0.860 12 V CB 1.131 32.954 31.823 -0.000 0.000 0.990 12 V HN 0.805 nan 8.190 nan 0.000 0.453 13 E N 1.688 122.044 120.200 0.261 0.000 2.364 13 E HA 0.007 4.331 4.350 -0.043 0.000 0.196 13 E C 0.366 177.081 176.600 0.192 0.000 0.990 13 E CA -0.055 56.476 56.400 0.219 0.000 0.886 13 E CB 0.398 30.236 29.700 0.230 0.000 0.866 13 E HN 0.728 nan 8.360 nan 0.000 0.493 14 D N 1.267 121.801 120.400 0.223 0.000 2.383 14 D HA -0.016 4.598 4.640 -0.043 0.000 0.245 14 D C 1.073 177.494 176.300 0.201 0.000 1.263 14 D CA -0.023 54.099 54.000 0.202 0.000 0.936 14 D CB 1.065 42.002 40.800 0.228 0.000 1.053 14 D HN -0.191 nan 8.370 nan 0.000 0.507 15 V N 4.379 124.384 119.914 0.151 0.000 2.392 15 V HA -0.248 3.846 4.120 -0.043 0.000 0.249 15 V C 2.195 178.371 176.094 0.138 0.000 1.059 15 V CA 1.724 64.108 62.300 0.140 0.000 1.051 15 V CB -0.546 31.330 31.823 0.089 0.000 0.658 15 V HN 0.580 nan 8.190 nan 0.000 0.455 16 E N -0.252 120.025 120.200 0.128 0.000 2.118 16 E HA -0.247 4.077 4.350 -0.043 0.000 0.195 16 E C 2.117 178.835 176.600 0.197 0.000 0.992 16 E CA 1.560 58.037 56.400 0.128 0.000 0.804 16 E CB -0.308 29.451 29.700 0.097 0.000 0.741 16 E HN 0.602 nan 8.360 nan 0.000 0.458 17 F N 1.988 121.967 119.950 0.047 0.000 2.113 17 F HA -0.064 4.438 4.527 -0.043 0.000 0.297 17 F C 2.312 178.146 175.800 0.056 0.000 1.103 17 F CA 1.036 59.058 58.000 0.037 0.000 1.248 17 F CB -0.722 38.288 39.000 0.018 0.000 0.999 17 F HN -0.061 nan 8.300 nan 0.000 0.475 18 A N 1.033 123.819 122.820 -0.057 0.000 1.892 18 A HA -0.260 4.034 4.320 -0.043 0.000 0.218 18 A C 2.415 180.010 177.584 0.018 0.000 1.188 18 A CA 2.113 54.072 52.037 -0.129 0.000 0.631 18 A CB -0.866 18.172 19.000 0.064 0.000 0.822 18 A HN 0.473 nan 8.150 nan 0.000 0.447 19 R N -1.005 119.598 120.500 0.171 0.000 2.105 19 R HA -0.108 4.206 4.340 -0.043 0.000 0.239 19 R C 2.496 178.864 176.300 0.113 0.000 1.135 19 R CA 1.513 57.734 56.100 0.202 0.000 0.967 19 R CB -0.304 30.068 30.300 0.120 0.000 0.861 19 R HN 0.511 nan 8.270 nan 0.000 0.442 20 R N 0.529 121.069 120.500 0.067 0.000 2.075 20 R HA -0.047 4.268 4.340 -0.043 0.000 0.232 20 R C 2.418 178.719 176.300 0.001 0.000 1.126 20 R CA 1.073 57.206 56.100 0.054 0.000 0.963 20 R CB -0.375 30.000 30.300 0.126 0.000 0.858 20 R HN 0.202 nan 8.270 nan 0.000 0.435 21 L N -0.612 120.549 121.223 -0.104 0.000 2.012 21 L HA -0.262 4.052 4.340 -0.043 0.000 0.210 21 L C 2.425 179.311 176.870 0.027 0.000 1.073 21 L CA 1.611 56.390 54.840 -0.102 0.000 0.748 21 L CB -0.588 41.296 42.059 -0.292 0.000 0.891 21 L HN 0.198 nan 8.230 nan 0.000 0.431 22 Y N 1.383 121.614 120.300 -0.115 0.000 2.200 22 Y HA -0.254 4.271 4.550 -0.043 0.000 0.290 22 Y C 2.590 178.293 175.900 -0.329 0.000 1.137 22 Y CA 1.769 59.783 58.100 -0.142 0.000 1.163 22 Y CB -0.050 38.374 38.460 -0.060 0.000 0.988 22 Y HN 0.149 nan 8.280 nan 0.000 0.518 23 K N 0.170 120.502 120.400 -0.112 0.000 2.439 23 K HA -0.116 4.178 4.320 -0.043 0.000 0.197 23 K C 0.651 177.077 176.600 -0.289 0.000 1.041 23 K CA 1.337 57.457 56.287 -0.278 0.000 0.970 23 K CB -0.065 32.390 32.500 -0.076 0.000 0.773 23 K HN 0.300 nan 8.250 nan 0.000 0.479 24 E N 0.242 120.340 120.200 -0.169 0.000 3.659 24 E HA 0.154 4.478 4.350 -0.043 0.000 0.217 24 E C -0.284 176.360 176.600 0.073 0.000 1.141 24 E CA -0.264 56.101 56.400 -0.059 0.000 1.340 24 E CB 0.314 30.020 29.700 0.011 0.000 1.295 24 E HN 0.489 nan 8.360 nan 0.000 0.434 25 G N 1.239 110.009 108.800 -0.049 0.000 2.370 25 G HA2 -0.203 3.731 3.960 -0.043 0.000 0.174 25 G HA3 -0.203 3.731 3.960 -0.043 0.000 0.174 25 G C 0.259 175.015 174.900 -0.240 0.000 1.002 25 G CA -0.376 44.714 45.100 -0.017 0.000 0.730 25 G HN 0.421 nan 8.290 nan 0.000 0.497 26 F N -0.595 119.125 119.950 -0.382 0.000 3.048 26 F HA -0.212 4.290 4.527 -0.042 0.000 0.269 26 F C 0.630 176.157 175.800 -0.455 0.000 0.960 26 F CA 0.255 57.857 58.000 -0.663 0.000 0.909 26 F CB -2.295 36.346 39.000 -0.599 0.000 0.837 26 F HN 0.394 nan 8.300 nan 0.000 0.768 27 Y N 0.714 120.965 120.300 -0.083 0.000 2.442 27 Y HA 0.448 4.973 4.550 -0.042 0.000 0.330 27 Y C 1.185 177.112 175.900 0.046 0.000 1.129 27 Y CA 0.564 58.675 58.100 0.018 0.000 1.365 27 Y CB 0.410 38.882 38.460 0.019 0.000 1.233 27 Y HN 0.521 nan 8.280 nan 0.000 0.529 28 G N 2.672 111.588 108.800 0.193 0.000 2.760 28 G HA2 -0.204 3.730 3.960 -0.043 0.000 0.246 28 G HA3 -0.204 3.730 3.960 -0.043 0.000 0.246 28 G C -1.155 173.814 174.900 0.114 0.000 1.359 28 G CA -0.702 44.460 45.100 0.104 0.000 0.861 28 G HN 0.792 nan 8.290 nan 0.000 0.541 29 R N -1.041 119.452 120.500 -0.012 0.000 2.621 29 R HA 0.606 4.920 4.340 -0.043 0.000 0.284 29 R C -0.901 175.318 176.300 -0.135 0.000 0.998 29 R CA -0.901 55.192 56.100 -0.010 0.000 0.895 29 R CB 0.805 31.155 30.300 0.084 0.000 1.195 29 R HN 0.374 nan 8.270 nan 0.000 0.450 30 F N 4.716 124.647 119.950 -0.032 0.000 2.438 30 F HA 0.254 4.755 4.527 -0.043 0.000 0.356 30 F C 0.454 176.332 175.800 0.130 0.000 1.099 30 F CA -0.343 57.654 58.000 -0.005 0.000 1.185 30 F CB 0.730 39.639 39.000 -0.153 0.000 1.115 30 F HN 0.203 nan 8.300 nan 0.000 0.526 31 L N 2.596 123.996 121.223 0.295 0.000 2.439 31 L HA 0.416 4.730 4.340 -0.043 0.000 0.269 31 L C 0.905 177.958 176.870 0.305 0.000 1.179 31 L CA -0.585 54.392 54.840 0.229 0.000 0.828 31 L CB 0.082 42.225 42.059 0.140 0.000 1.106 31 L HN 0.764 nan 8.230 nan 0.000 0.467 32 G N 2.072 110.915 108.800 0.071 0.000 2.922 32 G HA2 0.482 4.416 3.960 -0.043 0.000 0.335 32 G HA3 0.482 4.416 3.960 -0.043 0.000 0.335 32 G C -0.846 173.947 174.900 -0.178 0.000 1.016 32 G CA -0.139 44.957 45.100 -0.006 0.000 1.306 32 G HN 0.427 nan 8.290 nan 0.000 0.465 33 Y N 0.968 121.301 120.300 0.056 0.000 2.621 33 Y HA 0.625 5.149 4.550 -0.044 0.000 0.334 33 Y C 0.084 176.019 175.900 0.059 0.000 1.074 33 Y CA -0.761 57.364 58.100 0.042 0.000 1.149 33 Y CB 2.641 41.115 38.460 0.023 0.000 1.302 33 Y HN 0.574 nan 8.280 nan 0.000 0.501 34 D N -1.926 118.598 120.400 0.206 0.000 2.639 34 D HA 0.213 4.827 4.640 -0.043 0.000 0.271 34 D C -1.307 175.081 176.300 0.147 0.000 1.254 34 D CA -1.223 52.876 54.000 0.165 0.000 0.810 34 D CB 1.089 41.958 40.800 0.114 0.000 1.351 34 D HN 0.529 nan 8.370 nan 0.000 0.427 35 K N -0.487 119.995 120.400 0.138 0.000 3.012 35 K HA -0.118 4.176 4.320 -0.043 0.000 0.259 35 K C -0.179 176.516 176.600 0.159 0.000 0.989 35 K CA 0.492 56.853 56.287 0.125 0.000 0.728 35 K CB -1.845 30.705 32.500 0.083 0.000 1.260 35 K HN 0.349 nan 8.250 nan 0.000 0.480 36 V N 1.768 121.800 119.914 0.197 0.000 2.557 36 V HA -0.097 3.997 4.120 -0.043 0.000 0.301 36 V C 1.030 177.309 176.094 0.308 0.000 1.026 36 V CA 0.641 63.041 62.300 0.167 0.000 1.137 36 V CB 0.369 32.183 31.823 -0.015 0.000 0.917 36 V HN 0.181 nan 8.190 nan 0.000 0.484 37 K N 4.918 125.448 120.400 0.216 0.000 2.118 37 K HA 0.412 4.706 4.320 -0.043 0.000 0.267 37 K C 1.064 177.818 176.600 0.258 0.000 0.991 37 K CA -0.790 55.650 56.287 0.255 0.000 0.916 37 K CB 1.385 33.974 32.500 0.150 0.000 1.041 37 K HN 0.400 nan 8.250 nan 0.000 0.455 38 R N 1.354 122.025 120.500 0.286 0.000 2.133 38 R HA -0.184 4.130 4.340 -0.043 0.000 0.247 38 R C 1.038 177.393 176.300 0.091 0.000 1.151 38 R CA 2.167 58.369 56.100 0.170 0.000 0.971 38 R CB -0.066 30.293 30.300 0.098 0.000 0.866 38 R HN 0.742 nan 8.270 nan 0.000 0.447 39 D N -0.692 119.754 120.400 0.077 0.000 2.340 39 D HA -0.088 4.526 4.640 -0.043 0.000 0.220 39 D C 0.385 176.693 176.300 0.013 0.000 1.039 39 D CA 0.508 54.532 54.000 0.039 0.000 0.866 39 D CB 0.122 40.949 40.800 0.045 0.000 0.913 39 D HN 0.513 nan 8.370 nan 0.000 0.523 40 E N 0.459 120.663 120.200 0.006 0.000 2.501 40 E HA 0.131 4.455 4.350 -0.043 0.000 0.201 40 E C 1.647 178.168 176.600 -0.132 0.000 1.016 40 E CA -0.184 56.187 56.400 -0.048 0.000 0.920 40 E CB 0.661 30.340 29.700 -0.036 0.000 1.023 40 E HN -0.058 nan 8.360 nan 0.000 0.474 41 V N 1.801 121.656 119.914 -0.099 0.000 2.427 41 V HA -0.195 3.899 4.120 -0.043 0.000 0.248 41 V C 2.000 177.974 176.094 -0.200 0.000 1.051 41 V CA 1.720 63.914 62.300 -0.176 0.000 1.048 41 V CB -0.137 31.685 31.823 -0.002 0.000 0.666 41 V HN 0.267 nan 8.190 nan 0.000 0.456 42 E N -0.168 119.967 120.200 -0.108 0.000 2.338 42 E HA -0.180 4.144 4.350 -0.043 0.000 0.197 42 E C 1.832 178.365 176.600 -0.113 0.000 1.007 42 E CA 0.770 57.117 56.400 -0.088 0.000 0.849 42 E CB -0.060 29.615 29.700 -0.043 0.000 0.774 42 E HN 0.447 nan 8.360 nan 0.000 0.506 43 K N 0.103 120.417 120.400 -0.143 0.000 2.372 43 K HA 0.239 4.533 4.320 -0.043 0.000 0.200 43 K C 0.235 176.714 176.600 -0.201 0.000 1.022 43 K CA -0.091 56.118 56.287 -0.129 0.000 1.125 43 K CB 0.512 32.959 32.500 -0.089 0.000 0.855 43 K HN -0.039 nan 8.250 nan 0.000 0.524 44 I N 2.235 122.599 120.570 -0.345 0.000 2.331 44 I HA 0.133 4.277 4.170 -0.043 0.000 0.292 44 I C -0.955 174.916 176.117 -0.411 0.000 0.998 44 I CA -0.780 60.190 61.300 -0.549 0.000 1.267 44 I CB 1.328 38.686 38.000 -1.069 0.000 1.386 44 I HN 0.144 nan 8.210 nan 0.000 0.476 45 N N 6.135 124.676 118.700 -0.265 0.000 2.690 45 N HA 0.694 5.408 4.740 -0.043 0.000 0.255 45 N C -1.043 174.439 175.510 -0.047 0.000 1.195 45 N CA -0.496 52.483 53.050 -0.118 0.000 0.790 45 N CB 1.875 40.332 38.487 -0.050 0.000 1.216 45 N HN 0.634 nan 8.380 nan 0.000 0.528 46 A N 1.325 124.131 122.820 -0.023 0.000 2.606 46 A HA 0.866 5.160 4.320 -0.043 0.000 0.293 46 A C -2.983 174.748 177.584 0.246 0.000 1.082 46 A CA -1.461 50.657 52.037 0.136 0.000 0.685 46 A CB 1.092 20.225 19.000 0.222 0.000 1.284 46 A HN 0.277 nan 8.150 nan 0.000 0.408 47 P HA 0.458 nan 4.420 nan 0.000 0.272 47 P C -0.899 176.508 177.300 0.179 0.000 1.223 47 P CA -0.257 62.954 63.100 0.185 0.000 0.784 47 P CB 0.512 32.290 31.700 0.129 0.000 0.923 48 L N 2.708 123.947 121.223 0.027 0.000 2.307 48 L HA 0.480 4.794 4.340 -0.043 0.000 0.284 48 L C -0.767 176.056 176.870 -0.078 0.000 1.023 48 L CA -0.347 54.374 54.840 -0.198 0.000 0.810 48 L CB 0.543 42.354 42.059 -0.413 0.000 1.231 48 L HN 0.230 nan 8.230 nan 0.000 0.423 49 I N 5.711 126.247 120.570 -0.058 0.000 2.412 49 I HA 0.370 4.514 4.170 -0.043 0.000 0.296 49 I C -0.755 175.367 176.117 0.008 0.000 0.987 49 I CA -0.535 60.766 61.300 0.001 0.000 1.180 49 I CB 1.520 39.539 38.000 0.033 0.000 1.340 49 I HN 0.455 nan 8.210 nan 0.000 0.455 50 L N 5.003 126.242 121.223 0.027 0.000 2.329 50 L HA 0.596 4.910 4.340 -0.043 0.000 0.279 50 L C 0.642 177.547 176.870 0.059 0.000 1.014 50 L CA -0.589 54.284 54.840 0.055 0.000 0.814 50 L CB 1.771 43.858 42.059 0.048 0.000 1.257 50 L HN 0.647 nan 8.230 nan 0.000 0.424 51 G N 0.956 109.805 108.800 0.081 0.000 2.572 51 G HA2 0.254 4.188 3.960 -0.043 0.000 0.261 51 G HA3 0.254 4.188 3.960 -0.043 0.000 0.261 51 G C 0.626 175.540 174.900 0.023 0.000 1.197 51 G CA -0.508 44.631 45.100 0.065 0.000 0.870 51 G HN 0.569 nan 8.290 nan 0.000 0.548 52 L N 0.529 121.729 121.223 -0.039 0.000 2.079 52 L HA -0.060 4.254 4.340 -0.043 0.000 0.210 52 L C 2.528 179.336 176.870 -0.103 0.000 1.081 52 L CA 1.682 56.467 54.840 -0.092 0.000 0.752 52 L CB -0.854 41.120 42.059 -0.142 0.000 0.896 52 L HN 0.693 nan 8.230 nan 0.000 0.433 53 Y N -0.051 120.238 120.300 -0.019 0.000 2.145 53 Y HA -0.227 4.298 4.550 -0.041 0.000 0.286 53 Y C 2.501 178.215 175.900 -0.310 0.000 1.145 53 Y CA 1.553 59.516 58.100 -0.228 0.000 1.148 53 Y CB -0.360 37.821 38.460 -0.465 0.000 0.981 53 Y HN 0.281 nan 8.280 nan 0.000 0.507 54 E N 0.305 120.440 120.200 -0.108 0.000 2.038 54 E HA -0.263 4.061 4.350 -0.043 0.000 0.195 54 E C 2.467 179.187 176.600 0.202 0.000 1.000 54 E CA 1.073 57.564 56.400 0.151 0.000 0.803 54 E CB -0.384 29.465 29.700 0.249 0.000 0.750 54 E HN 0.492 nan 8.360 nan 0.000 0.448 55 A N 1.549 124.431 122.820 0.103 0.000 1.877 55 A HA -0.186 4.108 4.320 -0.043 0.000 0.216 55 A C 2.235 179.864 177.584 0.074 0.000 1.186 55 A CA 1.297 53.375 52.037 0.068 0.000 0.620 55 A CB -0.689 18.327 19.000 0.028 0.000 0.822 55 A HN 0.232 nan 8.150 nan 0.000 0.443 56 L N -1.591 119.667 121.223 0.059 0.000 2.042 56 L HA -0.192 4.122 4.340 -0.043 0.000 0.210 56 L C 2.287 179.263 176.870 0.177 0.000 1.076 56 L CA 2.486 57.344 54.840 0.030 0.000 0.749 56 L CB -0.973 40.999 42.059 -0.145 0.000 0.893 56 L HN 0.521 nan 8.230 nan 0.000 0.432 57 Y N -0.475 119.969 120.300 0.240 0.000 2.145 57 Y HA -0.224 4.300 4.550 -0.042 0.000 0.286 57 Y C 2.256 178.265 175.900 0.183 0.000 1.145 57 Y CA 2.064 60.387 58.100 0.371 0.000 1.148 57 Y CB -0.258 38.531 38.460 0.549 0.000 0.981 57 Y HN 0.199 nan 8.280 nan 0.000 0.507 58 L N -0.688 120.621 121.223 0.144 0.000 2.093 58 L HA -0.162 4.152 4.340 -0.043 0.000 0.208 58 L C 2.750 179.588 176.870 -0.053 0.000 1.085 58 L CA 0.964 55.773 54.840 -0.051 0.000 0.755 58 L CB -0.931 41.079 42.059 -0.082 0.000 0.904 58 L HN 0.298 nan 8.230 nan 0.000 0.435 59 A N 0.193 123.010 122.820 -0.005 0.000 1.883 59 A HA -0.240 4.054 4.320 -0.043 0.000 0.217 59 A C 2.147 179.714 177.584 -0.028 0.000 1.186 59 A CA 1.752 53.780 52.037 -0.015 0.000 0.624 59 A CB -0.511 18.487 19.000 -0.004 0.000 0.822 59 A HN 0.450 nan 8.150 nan 0.000 0.444 60 E N -0.104 120.085 120.200 -0.017 0.000 2.171 60 E HA -0.172 4.152 4.350 -0.043 0.000 0.197 60 E C 0.934 177.483 176.600 -0.085 0.000 0.997 60 E CA 1.110 57.495 56.400 -0.025 0.000 0.810 60 E CB -0.101 29.624 29.700 0.042 0.000 0.738 60 E HN 0.430 nan 8.360 nan 0.000 0.467 61 K N 0.816 121.123 120.400 -0.155 0.000 2.520 61 K HA 0.086 4.380 4.320 -0.043 0.000 0.205 61 K C 0.406 176.948 176.600 -0.096 0.000 1.035 61 K CA -0.001 56.186 56.287 -0.167 0.000 1.188 61 K CB 0.525 32.855 32.500 -0.283 0.000 0.894 61 K HN -0.005 nan 8.250 nan 0.000 0.497 62 G N 1.392 110.151 108.800 -0.068 0.000 2.469 62 G HA2 -0.044 3.890 3.960 -0.043 0.000 0.293 62 G HA3 -0.044 3.890 3.960 -0.043 0.000 0.293 62 G C 0.543 175.413 174.900 -0.050 0.000 0.982 62 G CA -0.287 44.778 45.100 -0.058 0.000 1.401 62 G HN 0.279 nan 8.290 nan 0.000 0.453 63 R N 1.038 121.511 120.500 -0.044 0.000 2.397 63 R HA 0.260 4.574 4.340 -0.043 0.000 0.241 63 R C -0.190 176.157 176.300 0.080 0.000 0.914 63 R CA -0.260 55.839 56.100 -0.001 0.000 1.071 63 R CB 0.491 30.770 30.300 -0.034 0.000 1.116 63 R HN 0.439 nan 8.270 nan 0.000 0.524 64 L N 0.807 122.051 121.223 0.036 0.000 2.482 64 L HA 0.343 4.657 4.340 -0.043 0.000 0.263 64 L C -1.673 175.188 176.870 -0.016 0.000 0.957 64 L CA -0.621 54.262 54.840 0.071 0.000 0.836 64 L CB 1.858 43.974 42.059 0.096 0.000 1.324 64 L HN -0.151 nan 8.230 nan 0.000 0.406 65 K N 4.708 125.074 120.400 -0.058 0.000 2.307 65 K HA 0.651 4.945 4.320 -0.043 0.000 0.263 65 K C -1.213 175.332 176.600 -0.092 0.000 0.973 65 K CA -0.862 55.379 56.287 -0.077 0.000 0.846 65 K CB 2.218 34.657 32.500 -0.101 0.000 1.100 65 K HN 0.342 nan 8.250 nan 0.000 0.438 66 V N 4.550 124.420 119.914 -0.073 0.000 2.407 66 V HA 0.287 4.381 4.120 -0.043 0.000 0.278 66 V C -0.051 175.996 176.094 -0.078 0.000 1.037 66 V CA -0.593 61.659 62.300 -0.080 0.000 0.900 66 V CB 1.161 32.957 31.823 -0.044 0.000 0.983 66 V HN 0.726 nan 8.190 nan 0.000 0.459 67 M N 3.970 123.507 119.600 -0.106 0.000 2.205 67 M HA 0.472 4.926 4.480 -0.043 0.000 0.344 67 M C 0.540 176.879 176.300 0.064 0.000 1.085 67 M CA -0.141 55.145 55.300 -0.023 0.000 1.001 67 M CB 1.399 33.988 32.600 -0.018 0.000 1.626 67 M HN 0.740 nan 8.290 nan 0.000 0.442 68 G N 1.805 110.637 108.800 0.053 0.000 2.588 68 G HA2 0.282 4.216 3.960 -0.043 0.000 0.281 68 G HA3 0.282 4.216 3.960 -0.043 0.000 0.281 68 G C 0.473 175.419 174.900 0.077 0.000 1.236 68 G CA -0.302 44.831 45.100 0.056 0.000 0.969 68 G HN 0.818 nan 8.290 nan 0.000 0.504 69 E N -0.258 119.972 120.200 0.051 0.000 2.204 69 E HA -0.116 4.208 4.350 -0.043 0.000 0.194 69 E C 1.385 178.001 176.600 0.027 0.000 0.989 69 E CA 1.027 57.449 56.400 0.038 0.000 0.824 69 E CB 0.166 29.878 29.700 0.020 0.000 0.756 69 E HN 0.678 nan 8.360 nan 0.000 0.477 70 D N -0.487 119.927 120.400 0.024 0.000 2.325 70 D HA -0.009 4.605 4.640 -0.043 0.000 0.234 70 D C 1.102 177.416 176.300 0.024 0.000 1.122 70 D CA 0.633 54.644 54.000 0.017 0.000 0.850 70 D CB 0.247 41.054 40.800 0.010 0.000 0.921 70 D HN 0.194 nan 8.370 nan 0.000 0.513 71 G N 2.081 110.905 108.800 0.041 0.000 2.166 71 G HA2 -0.350 3.585 3.960 -0.043 0.000 0.260 71 G HA3 -0.350 3.585 3.960 -0.043 0.000 0.260 71 G C 0.432 175.351 174.900 0.032 0.000 0.986 71 G CA 0.395 45.523 45.100 0.048 0.000 0.683 71 G HN 0.663 nan 8.290 nan 0.000 0.527 72 R N 1.150 121.663 120.500 0.022 0.000 2.490 72 R HA 0.364 4.678 4.340 -0.043 0.000 0.280 72 R C -0.137 176.165 176.300 0.004 0.000 1.077 72 R CA -0.355 55.751 56.100 0.009 0.000 1.065 72 R CB 0.600 30.902 30.300 0.003 0.000 1.003 72 R HN 0.376 nan 8.270 nan 0.000 0.470 73 E N 1.824 122.020 120.200 -0.007 0.000 2.376 73 E HA 0.069 4.393 4.350 -0.043 0.000 0.266 73 E C -0.651 175.938 176.600 -0.019 0.000 1.009 73 E CA -0.122 56.267 56.400 -0.019 0.000 0.902 73 E CB 1.141 30.826 29.700 -0.024 0.000 0.972 73 E HN 0.330 nan 8.360 nan 0.000 0.439 74 V N 4.003 123.903 119.914 -0.024 0.000 2.318 74 V HA 0.268 4.362 4.120 -0.043 0.000 0.271 74 V C 0.500 176.577 176.094 -0.029 0.000 1.030 74 V CA -0.489 61.796 62.300 -0.026 0.000 0.844 74 V CB 0.818 32.625 31.823 -0.027 0.000 1.015 74 V HN 0.738 nan 8.190 nan 0.000 0.460 75 A N 7.206 130.011 122.820 -0.025 0.000 2.327 75 A HA 0.548 4.842 4.320 -0.043 0.000 0.255 75 A C -1.268 176.302 177.584 -0.023 0.000 1.099 75 A CA -1.031 50.993 52.037 -0.022 0.000 0.801 75 A CB -0.022 18.968 19.000 -0.016 0.000 1.062 75 A HN 0.629 nan 8.150 nan 0.000 0.496 76 P HA -0.159 nan 4.420 nan 0.000 0.215 76 P C 1.078 178.367 177.300 -0.018 0.000 1.157 76 P CA 1.313 64.405 63.100 -0.013 0.000 0.874 76 P CB 0.153 31.857 31.700 0.006 0.000 0.790 77 E N -0.364 119.831 120.200 -0.007 0.000 2.204 77 E HA -0.182 4.142 4.350 -0.043 0.000 0.195 77 E C 1.839 178.421 176.600 -0.031 0.000 0.990 77 E CA 1.094 57.489 56.400 -0.007 0.000 0.821 77 E CB -0.337 29.366 29.700 0.006 0.000 0.750 77 E HN 0.413 nan 8.360 nan 0.000 0.477 78 E N 0.367 120.544 120.200 -0.038 0.000 2.072 78 E HA -0.047 4.277 4.350 -0.043 0.000 0.190 78 E C 2.216 178.762 176.600 -0.088 0.000 0.982 78 E CA 0.438 56.805 56.400 -0.055 0.000 0.803 78 E CB -0.071 29.603 29.700 -0.043 0.000 0.755 78 E HN 0.146 nan 8.360 nan 0.000 0.453 79 L N 0.349 121.520 121.223 -0.087 0.000 2.046 79 L HA -0.206 4.108 4.340 -0.043 0.000 0.208 79 L C 2.455 179.197 176.870 -0.213 0.000 1.077 79 L CA 1.165 55.929 54.840 -0.126 0.000 0.747 79 L CB -0.468 41.540 42.059 -0.086 0.000 0.896 79 L HN 0.183 nan 8.230 nan 0.000 0.432 80 A N -0.181 122.549 122.820 -0.151 0.000 1.930 80 A HA -0.131 4.163 4.320 -0.043 0.000 0.217 80 A C 2.512 179.928 177.584 -0.280 0.000 1.175 80 A CA 1.598 53.531 52.037 -0.172 0.000 0.627 80 A CB -0.628 18.385 19.000 0.021 0.000 0.815 80 A HN 0.406 nan 8.150 nan 0.000 0.443 81 A N -0.442 122.274 122.820 -0.173 0.000 1.930 81 A HA -0.002 4.292 4.320 -0.043 0.000 0.217 81 A C 2.107 179.562 177.584 -0.216 0.000 1.175 81 A CA 1.651 53.597 52.037 -0.152 0.000 0.627 81 A CB -0.592 18.355 19.000 -0.087 0.000 0.815 81 A HN 0.667 nan 8.150 nan 0.000 0.443 82 L N 0.258 121.334 121.223 -0.245 0.000 1.989 82 L HA -0.063 4.251 4.340 -0.043 0.000 0.211 82 L C 2.413 179.040 176.870 -0.404 0.000 1.071 82 L CA 2.517 57.202 54.840 -0.258 0.000 0.749 82 L CB -1.181 40.749 42.059 -0.215 0.000 0.890 82 L HN 0.298 nan 8.230 nan 0.000 0.431 83 G N -0.662 107.681 108.800 -0.761 0.000 2.440 83 G HA2 -0.356 3.578 3.960 -0.043 0.000 0.218 83 G HA3 -0.356 3.578 3.960 -0.043 0.000 0.218 83 G C 1.780 176.206 174.900 -0.789 0.000 1.154 83 G CA 0.875 45.212 45.100 -1.271 0.000 0.767 83 G HN 0.513 nan 8.290 nan 0.000 0.552 84 R N 0.732 120.881 120.500 -0.585 0.000 2.115 84 R HA -0.033 4.281 4.340 -0.043 0.000 0.230 84 R C 2.297 178.545 176.300 -0.088 0.000 1.111 84 R CA 1.742 57.752 56.100 -0.149 0.000 0.976 84 R CB -0.375 29.897 30.300 -0.046 0.000 0.870 84 R HN 0.527 nan 8.270 nan 0.000 0.445 85 E N 0.254 120.373 120.200 -0.135 0.000 2.107 85 E HA -0.172 4.152 4.350 -0.043 0.000 0.191 85 E C 1.714 178.278 176.600 -0.060 0.000 0.982 85 E CA 0.890 57.242 56.400 -0.079 0.000 0.809 85 E CB 0.187 29.836 29.700 -0.085 0.000 0.756 85 E HN 0.337 nan 8.360 nan 0.000 0.459 86 R N -1.035 119.411 120.500 -0.090 0.000 2.254 86 R HA 0.291 4.606 4.340 -0.043 0.000 0.193 86 R C 0.245 176.539 176.300 -0.009 0.000 0.929 86 R CA 0.135 56.204 56.100 -0.052 0.000 1.038 86 R CB 0.583 30.841 30.300 -0.070 0.000 1.009 86 R HN 0.109 nan 8.270 nan 0.000 0.512 87 M N 0.909 120.518 119.600 0.014 0.000 2.134 87 M HA 0.331 4.785 4.480 -0.043 0.000 0.310 87 M C -0.548 175.842 176.300 0.151 0.000 0.966 87 M CA -0.556 54.806 55.300 0.103 0.000 0.922 87 M CB 2.430 35.142 32.600 0.186 0.000 1.537 87 M HN -0.124 nan 8.290 nan 0.000 0.424 88 R N 2.805 123.379 120.500 0.124 0.000 2.585 88 R HA 0.021 4.335 4.340 -0.043 0.000 0.275 88 R C 0.246 176.649 176.300 0.171 0.000 1.018 88 R CA 0.765 56.944 56.100 0.132 0.000 1.072 88 R CB 0.292 30.659 30.300 0.112 0.000 0.953 88 R HN 0.801 nan 8.270 nan 0.000 0.419 89 N N 2.205 121.018 118.700 0.189 0.000 2.753 89 N HA -0.297 4.417 4.740 -0.043 0.000 0.251 89 N C 0.533 176.161 175.510 0.197 0.000 1.097 89 N CA 1.250 54.420 53.050 0.201 0.000 0.786 89 N CB -1.446 37.194 38.487 0.254 0.000 1.137 89 N HN 0.600 nan 8.380 nan 0.000 0.566 90 F N 1.850 121.878 119.950 0.131 0.000 2.115 90 F HA -0.228 4.274 4.527 -0.042 0.000 0.300 90 F C 1.973 177.929 175.800 0.261 0.000 1.092 90 F CA 2.011 60.139 58.000 0.214 0.000 1.245 90 F CB 0.086 39.162 39.000 0.126 0.000 0.995 90 F HN 0.031 nan 8.300 nan 0.000 0.481 91 D N 0.023 120.638 120.400 0.359 0.000 2.144 91 D HA -0.146 4.468 4.640 -0.043 0.000 0.200 91 D C 2.014 178.421 176.300 0.179 0.000 0.978 91 D CA 1.585 55.760 54.000 0.291 0.000 0.833 91 D CB -0.275 40.690 40.800 0.276 0.000 0.961 91 D HN 0.439 nan 8.370 nan 0.000 0.470 92 E N 0.687 120.973 120.200 0.144 0.000 2.072 92 E HA -0.034 4.290 4.350 -0.043 0.000 0.190 92 E C 2.318 178.920 176.600 0.004 0.000 0.982 92 E CA 0.358 56.833 56.400 0.124 0.000 0.803 92 E CB -0.141 29.704 29.700 0.242 0.000 0.755 92 E HN 0.298 nan 8.360 nan 0.000 0.453 93 I N 0.112 120.583 120.570 -0.165 0.000 2.226 93 I HA -0.269 3.875 4.170 -0.043 0.000 0.245 93 I C 2.198 178.151 176.117 -0.273 0.000 1.100 93 I CA 1.086 62.162 61.300 -0.373 0.000 1.374 93 I CB -0.231 37.435 38.000 -0.556 0.000 1.057 93 I HN 0.145 nan 8.210 nan 0.000 0.413 94 Y N 1.988 122.080 120.300 -0.347 0.000 2.181 94 Y HA -0.289 4.236 4.550 -0.042 0.000 0.288 94 Y C 2.539 178.454 175.900 0.026 0.000 1.146 94 Y CA 1.682 59.664 58.100 -0.197 0.000 1.164 94 Y CB -0.324 38.035 38.460 -0.168 0.000 0.982 94 Y HN -0.016 nan 8.280 nan 0.000 0.515 95 K N 0.149 120.502 120.400 -0.079 0.000 2.063 95 K HA -0.206 4.088 4.320 -0.043 0.000 0.208 95 K C 1.982 178.539 176.600 -0.071 0.000 1.048 95 K CA 2.152 58.383 56.287 -0.094 0.000 0.928 95 K CB -0.389 32.121 32.500 0.015 0.000 0.713 95 K HN 0.435 nan 8.250 nan 0.000 0.442 96 I N -0.179 120.383 120.570 -0.012 0.000 2.179 96 I HA -0.293 3.851 4.170 -0.043 0.000 0.242 96 I C 2.211 178.403 176.117 0.125 0.000 1.088 96 I CA 1.230 62.572 61.300 0.070 0.000 1.357 96 I CB -0.406 37.702 38.000 0.179 0.000 1.051 96 I HN 0.225 nan 8.210 nan 0.000 0.409 97 Y N 1.960 122.205 120.300 -0.091 0.000 2.081 97 Y HA -0.364 4.160 4.550 -0.042 0.000 0.280 97 Y C 2.674 178.401 175.900 -0.289 0.000 1.163 97 Y CA 2.163 60.066 58.100 -0.328 0.000 1.135 97 Y CB -0.204 38.011 38.460 -0.409 0.000 0.970 97 Y HN -0.015 nan 8.280 nan 0.000 0.498 98 K N -1.175 119.079 120.400 -0.245 0.000 2.097 98 K HA -0.264 4.030 4.320 -0.043 0.000 0.205 98 K C 2.122 178.639 176.600 -0.138 0.000 1.050 98 K CA 1.477 57.622 56.287 -0.236 0.000 0.938 98 K CB -0.670 31.656 32.500 -0.290 0.000 0.718 98 K HN 0.468 nan 8.250 nan 0.000 0.442 99 Y N 0.451 120.615 120.300 -0.226 0.000 2.081 99 Y HA -0.298 4.225 4.550 -0.045 0.000 0.280 99 Y C 1.721 177.462 175.900 -0.265 0.000 1.163 99 Y CA 2.195 60.144 58.100 -0.252 0.000 1.135 99 Y CB -0.370 37.877 38.460 -0.356 0.000 0.970 99 Y HN 0.031 nan 8.280 nan 0.000 0.498 100 F N -0.470 119.413 119.950 -0.112 0.000 2.186 100 F HA -0.135 4.364 4.527 -0.047 0.000 0.299 100 F C 2.475 178.147 175.800 -0.213 0.000 1.090 100 F CA 1.304 59.201 58.000 -0.172 0.000 1.307 100 F CB -0.431 38.409 39.000 -0.266 0.000 1.019 100 F HN -0.099 nan 8.300 nan 0.000 0.489 101 R N 0.454 120.796 120.500 -0.263 0.000 2.075 101 R HA -0.105 4.209 4.340 -0.043 0.000 0.232 101 R C 1.679 177.922 176.300 -0.095 0.000 1.126 101 R CA 1.277 57.162 56.100 -0.357 0.000 0.963 101 R CB -0.951 28.782 30.300 -0.944 0.000 0.858 101 R HN 0.225 nan 8.270 nan 0.000 0.435 102 D N 0.628 121.002 120.400 -0.044 0.000 2.218 102 D HA -0.111 4.503 4.640 -0.043 0.000 0.204 102 D C 1.561 177.834 176.300 -0.046 0.000 0.976 102 D CA 0.805 54.823 54.000 0.031 0.000 0.853 102 D CB 0.045 40.844 40.800 -0.001 0.000 0.939 102 D HN 0.180 nan 8.370 nan 0.000 0.481 103 L N -0.858 120.315 121.223 -0.083 0.000 2.612 103 L HA 0.201 4.515 4.340 -0.043 0.000 0.230 103 L C 1.394 178.193 176.870 -0.120 0.000 1.140 103 L CA 0.264 55.067 54.840 -0.061 0.000 0.896 103 L CB 0.180 42.232 42.059 -0.011 0.000 1.065 103 L HN 0.103 nan 8.230 nan 0.000 0.447 104 G N -1.349 107.384 108.800 -0.113 0.000 2.141 104 G HA2 -0.297 3.637 3.960 -0.043 0.000 0.231 104 G HA3 -0.297 3.637 3.960 -0.043 0.000 0.231 104 G C -0.106 174.608 174.900 -0.311 0.000 0.984 104 G CA -0.507 44.465 45.100 -0.212 0.000 0.660 104 G HN 0.247 nan 8.290 nan 0.000 0.525 105 Y N -0.172 120.079 120.300 -0.081 0.000 2.310 105 Y HA 0.516 5.041 4.550 -0.042 0.000 0.326 105 Y C 0.997 176.778 175.900 -0.198 0.000 1.151 105 Y CA -0.893 57.142 58.100 -0.108 0.000 1.195 105 Y CB 1.617 40.043 38.460 -0.057 0.000 1.210 105 Y HN 0.032 nan 8.280 nan 0.000 0.483 106 V N 4.808 124.692 119.914 -0.051 0.000 2.439 106 V HA 0.127 4.221 4.120 -0.043 0.000 0.271 106 V C -0.169 175.827 176.094 -0.164 0.000 1.040 106 V CA -0.493 61.721 62.300 -0.145 0.000 1.002 106 V CB 0.283 32.025 31.823 -0.135 0.000 1.000 106 V HN 0.489 nan 8.190 nan 0.000 0.477 107 V N 6.731 126.465 119.914 -0.301 0.000 2.384 107 V HA 0.571 4.665 4.120 -0.043 0.000 0.287 107 V C 0.158 176.178 176.094 -0.122 0.000 1.020 107 V CA -0.743 61.335 62.300 -0.369 0.000 0.850 107 V CB 1.505 32.849 31.823 -0.798 0.000 0.987 107 V HN 0.769 nan 8.190 nan 0.000 0.436 108 K N 1.625 122.033 120.400 0.013 0.000 2.378 108 K HA 0.532 4.826 4.320 -0.043 0.000 0.244 108 K C -0.016 176.749 176.600 0.275 0.000 1.039 108 K CA -0.778 55.605 56.287 0.160 0.000 0.863 108 K CB 1.939 34.567 32.500 0.214 0.000 1.326 108 K HN 0.591 nan 8.250 nan 0.000 0.460 109 S N -0.292 115.579 115.700 0.286 0.000 2.558 109 S HA 0.054 4.498 4.470 -0.043 0.000 0.293 109 S C 1.054 175.838 174.600 0.306 0.000 1.292 109 S CA 0.484 58.865 58.200 0.302 0.000 1.063 109 S CB -0.007 63.325 63.200 0.219 0.000 0.831 109 S HN 0.647 nan 8.310 nan 0.000 0.499 110 G N 3.807 112.762 108.800 0.259 0.000 3.088 110 G HA2 0.082 4.016 3.960 -0.043 0.000 0.217 110 G HA3 0.082 4.016 3.960 -0.043 0.000 0.217 110 G C 1.019 176.057 174.900 0.229 0.000 1.159 110 G CA 0.130 45.382 45.100 0.252 0.000 0.760 110 G HN 0.692 nan 8.290 nan 0.000 0.550 111 L N 1.672 122.985 121.223 0.150 0.000 2.043 111 L HA -0.083 4.231 4.340 -0.043 0.000 0.212 111 L C 2.757 179.647 176.870 0.033 0.000 1.075 111 L CA 2.494 57.382 54.840 0.080 0.000 0.752 111 L CB -0.238 41.859 42.059 0.063 0.000 0.891 111 L HN 0.329 nan 8.230 nan 0.000 0.432 112 K N -1.419 118.966 120.400 -0.025 0.000 2.280 112 K HA -0.191 4.103 4.320 -0.043 0.000 0.202 112 K C 1.530 177.933 176.600 -0.328 0.000 1.047 112 K CA 1.737 57.892 56.287 -0.220 0.000 0.942 112 K CB -0.428 31.871 32.500 -0.334 0.000 0.739 112 K HN 0.400 nan 8.250 nan 0.000 0.457 113 F N 0.507 120.463 119.950 0.010 0.000 2.727 113 F HA 0.302 4.805 4.527 -0.041 0.000 0.302 113 F C 1.324 177.117 175.800 -0.012 0.000 1.097 113 F CA 0.384 58.383 58.000 -0.002 0.000 1.330 113 F CB 0.659 39.623 39.000 -0.061 0.000 1.084 113 F HN 0.271 nan 8.300 nan 0.000 0.578 114 G N 0.839 109.704 108.800 0.109 0.000 2.176 114 G HA2 -0.032 3.902 3.960 -0.043 0.000 0.252 114 G HA3 -0.032 3.902 3.960 -0.043 0.000 0.252 114 G C 0.066 174.989 174.900 0.037 0.000 1.024 114 G CA 0.077 45.207 45.100 0.050 0.000 0.755 114 G HN 0.729 nan 8.290 nan 0.000 0.507 115 A N -1.813 121.047 122.820 0.067 0.000 2.483 115 A HA 0.905 5.199 4.320 -0.043 0.000 0.286 115 A C 1.021 178.588 177.584 -0.028 0.000 1.207 115 A CA 0.237 52.286 52.037 0.020 0.000 0.764 115 A CB 0.690 19.701 19.000 0.019 0.000 1.341 115 A HN 1.146 nan 8.150 nan 0.000 0.428 116 L N -0.532 120.628 121.223 -0.106 0.000 1.988 116 L HA 0.291 4.605 4.340 -0.043 0.000 0.207 116 L C -0.313 176.282 176.870 -0.458 0.000 1.071 116 L CA 2.068 56.692 54.840 -0.361 0.000 0.744 116 L CB -0.391 41.370 42.059 -0.497 0.000 0.893 116 L HN 0.563 nan 8.230 nan 0.000 0.433 117 F N -1.546 118.379 119.950 -0.042 0.000 2.603 117 F HA 0.514 5.014 4.527 -0.045 0.000 0.317 117 F C 0.068 175.745 175.800 -0.204 0.000 1.066 117 F CA -1.177 56.764 58.000 -0.099 0.000 0.941 117 F CB 1.371 40.265 39.000 -0.176 0.000 1.291 117 F HN -0.104 nan 8.300 nan 0.000 0.472 118 S N 0.706 116.403 115.700 -0.004 0.000 2.454 118 S HA 0.880 5.324 4.470 -0.043 0.000 0.306 118 S C -1.249 173.084 174.600 -0.446 0.000 1.100 118 S CA -0.663 57.317 58.200 -0.367 0.000 1.087 118 S CB 1.506 64.489 63.200 -0.361 0.000 1.019 118 S HN 0.378 nan 8.310 nan 0.000 0.480 119 V N 3.590 123.076 119.914 -0.714 0.000 2.531 119 V HA 0.532 4.626 4.120 -0.043 0.000 0.301 119 V C -1.487 174.175 176.094 -0.719 0.000 1.034 119 V CA -0.614 61.289 62.300 -0.662 0.000 0.865 119 V CB 1.014 32.329 31.823 -0.847 0.000 0.995 119 V HN 0.957 nan 8.190 nan 0.000 0.424 120 Y N 1.518 121.661 120.300 -0.261 0.000 2.536 120 Y HA 0.436 4.962 4.550 -0.040 0.000 0.347 120 Y C 1.212 177.027 175.900 -0.142 0.000 1.000 120 Y CA -0.840 57.107 58.100 -0.256 0.000 1.051 120 Y CB 2.210 40.492 38.460 -0.298 0.000 1.259 120 Y HN 0.627 nan 8.280 nan 0.000 0.468 121 E N 0.645 120.830 120.200 -0.026 0.000 2.140 121 E HA -0.016 4.308 4.350 -0.043 0.000 0.191 121 E C 0.721 177.285 176.600 -0.060 0.000 0.973 121 E CA 0.835 57.235 56.400 -0.000 0.000 0.829 121 E CB 0.316 30.042 29.700 0.043 0.000 0.781 121 E HN 0.598 nan 8.360 nan 0.000 0.466 122 K N -0.425 119.912 120.400 -0.105 0.000 2.403 122 K HA 0.248 4.542 4.320 -0.043 0.000 0.199 122 K C 0.615 176.961 176.600 -0.424 0.000 1.199 122 K CA 0.554 56.750 56.287 -0.152 0.000 0.924 122 K CB 2.017 34.482 32.500 -0.058 0.000 1.137 122 K HN 0.082 nan 8.250 nan 0.000 0.510 123 G N 1.088 109.599 108.800 -0.482 0.000 2.352 123 G HA2 0.031 3.965 3.960 -0.043 0.000 0.305 123 G HA3 0.031 3.965 3.960 -0.043 0.000 0.305 123 G C -2.975 171.452 174.900 -0.788 0.000 1.537 123 G CA -0.962 43.578 45.100 -0.933 0.000 0.959 123 G HN -0.326 nan 8.290 nan 0.000 0.668 124 P HA 0.129 nan 4.420 nan 0.000 0.208 124 P C 1.194 178.257 177.300 -0.396 0.000 1.195 124 P CA 1.995 64.399 63.100 -1.160 0.000 0.927 124 P CB 0.161 31.386 31.700 -0.792 0.000 0.778 125 G N -0.825 107.831 108.800 -0.239 0.000 2.626 125 G HA2 0.591 4.525 3.960 -0.043 0.000 0.304 125 G HA3 0.591 4.525 3.960 -0.043 0.000 0.304 125 G C -1.409 173.455 174.900 -0.059 0.000 1.385 125 G CA -0.197 44.855 45.100 -0.081 0.000 0.957 125 G HN 0.176 nan 8.290 nan 0.000 0.504 126 I N 1.403 121.951 120.570 -0.038 0.000 2.957 126 I HA 0.733 4.877 4.170 -0.043 0.000 0.310 126 I C -1.047 175.053 176.117 -0.028 0.000 1.063 126 I CA -0.970 60.321 61.300 -0.014 0.000 1.033 126 I CB 2.461 40.480 38.000 0.031 0.000 1.230 126 I HN 0.527 nan 8.210 nan 0.000 0.447 127 D N 3.566 123.983 120.400 0.029 0.000 2.652 127 D HA 0.226 4.840 4.640 -0.043 0.000 0.285 127 D C -1.025 175.372 176.300 0.161 0.000 1.173 127 D CA -0.108 53.944 54.000 0.086 0.000 0.981 127 D CB 1.278 42.133 40.800 0.090 0.000 1.440 127 D HN 0.859 nan 8.370 nan 0.000 0.485 128 H N 0.401 119.513 119.070 0.071 0.000 2.905 128 H HA -0.107 4.422 4.556 -0.045 0.000 0.331 128 H C -1.043 174.365 175.328 0.133 0.000 1.078 128 H CA 0.919 57.013 56.048 0.076 0.000 1.084 128 H CB -1.662 28.129 29.762 0.048 0.000 1.617 128 H HN 1.212 nan 8.280 nan 0.000 0.383 129 A N 2.525 125.404 122.820 0.098 0.000 2.778 129 A HA -0.075 4.219 4.320 -0.043 0.000 0.364 129 A C -2.297 175.218 177.584 -0.116 0.000 1.092 129 A CA -0.158 51.939 52.037 0.100 0.000 0.645 129 A CB -0.909 18.219 19.000 0.212 0.000 1.907 129 A HN 0.604 nan 8.150 nan 0.000 0.367 130 P HA 0.338 nan 4.420 nan 0.000 0.266 130 P C -0.026 176.941 177.300 -0.554 0.000 1.193 130 P CA 0.063 62.689 63.100 -0.791 0.000 0.770 130 P CB 0.465 31.597 31.700 -0.948 0.000 0.836 131 M N 3.489 122.747 119.600 -0.569 0.000 2.144 131 M HA 0.189 4.643 4.480 -0.043 0.000 0.356 131 M C -1.003 175.052 176.300 -0.409 0.000 1.217 131 M CA -0.625 54.456 55.300 -0.365 0.000 1.087 131 M CB 0.373 32.796 32.600 -0.294 0.000 1.609 131 M HN 0.046 nan 8.290 nan 0.000 0.467 132 V N 6.535 126.282 119.914 -0.279 0.000 2.432 132 V HA 0.357 4.451 4.120 -0.043 0.000 0.271 132 V C -0.495 175.568 176.094 -0.051 0.000 1.046 132 V CA -0.533 61.620 62.300 -0.246 0.000 0.945 132 V CB 0.994 32.725 31.823 -0.153 0.000 0.992 132 V HN 0.641 nan 8.190 nan 0.000 0.471 133 V N 6.384 126.264 119.914 -0.057 0.000 2.384 133 V HA 0.429 4.523 4.120 -0.043 0.000 0.287 133 V C -0.069 176.084 176.094 0.098 0.000 1.020 133 V CA -0.539 61.798 62.300 0.062 0.000 0.850 133 V CB 1.788 33.634 31.823 0.038 0.000 0.987 133 V HN 0.582 nan 8.190 nan 0.000 0.436 134 V N 5.348 125.387 119.914 0.208 0.000 2.483 134 V HA 0.452 4.546 4.120 -0.043 0.000 0.295 134 V C -0.430 175.803 176.094 0.232 0.000 1.035 134 V CA -0.619 61.789 62.300 0.181 0.000 0.896 134 V CB 1.786 33.734 31.823 0.208 0.000 0.986 134 V HN 0.696 nan 8.190 nan 0.000 0.447 135 F N 5.405 125.354 119.950 -0.001 0.000 2.404 135 F HA 0.598 5.099 4.527 -0.044 0.000 0.345 135 F C -0.414 175.398 175.800 0.020 0.000 1.110 135 F CA -1.073 56.923 58.000 -0.007 0.000 1.130 135 F CB 1.320 40.279 39.000 -0.068 0.000 1.129 135 F HN 0.345 nan 8.300 nan 0.000 0.500 136 L N 6.332 127.267 121.223 -0.479 0.000 2.264 136 L HA 0.376 4.690 4.340 -0.043 0.000 0.287 136 L C -0.507 175.715 176.870 -1.079 0.000 1.039 136 L CA -0.196 54.313 54.840 -0.551 0.000 0.829 136 L CB 0.375 42.290 42.059 -0.240 0.000 1.211 136 L HN 0.612 nan 8.230 nan 0.000 0.427 137 E N 5.593 125.252 120.200 -0.901 0.000 2.409 137 E HA 0.223 4.547 4.350 -0.043 0.000 0.257 137 E C -2.248 174.187 176.600 -0.276 0.000 1.150 137 E CA -1.328 54.709 56.400 -0.605 0.000 0.942 137 E CB -0.321 29.282 29.700 -0.161 0.000 0.979 137 E HN 0.458 nan 8.360 nan 0.000 0.447 138 P HA -0.103 nan 4.420 nan 0.000 0.264 138 P C -0.658 176.619 177.300 -0.037 0.000 1.179 138 P CA 0.794 63.872 63.100 -0.037 0.000 0.763 138 P CB 0.278 31.996 31.700 0.030 0.000 0.806 139 D N -1.635 118.747 120.400 -0.030 0.000 2.946 139 D HA -0.180 4.434 4.640 -0.043 0.000 0.202 139 D C 0.162 176.446 176.300 -0.027 0.000 1.068 139 D CA 1.395 55.383 54.000 -0.019 0.000 1.011 139 D CB -1.008 39.789 40.800 -0.004 0.000 1.105 139 D HN 0.297 nan 8.370 nan 0.000 0.425 140 K N 1.259 121.630 120.400 -0.047 0.000 2.185 140 K HA 0.603 4.897 4.320 -0.043 0.000 0.269 140 K C 0.638 177.213 176.600 -0.043 0.000 0.987 140 K CA -0.114 56.144 56.287 -0.048 0.000 0.865 140 K CB 1.465 33.921 32.500 -0.074 0.000 1.090 140 K HN 0.028 nan 8.250 nan 0.000 0.450 141 G N 3.054 111.838 108.800 -0.027 0.000 2.588 141 G HA2 0.379 4.313 3.960 -0.043 0.000 0.278 141 G HA3 0.379 4.313 3.960 -0.043 0.000 0.278 141 G C -0.790 174.102 174.900 -0.012 0.000 1.307 141 G CA -0.564 44.526 45.100 -0.016 0.000 1.016 141 G HN 0.684 nan 8.290 nan 0.000 0.503 142 I N -0.576 119.998 120.570 0.005 0.000 2.608 142 I HA 0.601 4.745 4.170 -0.043 0.000 0.295 142 I C 0.069 176.197 176.117 0.019 0.000 1.049 142 I CA -0.648 60.662 61.300 0.017 0.000 1.063 142 I CB 2.118 40.148 38.000 0.051 0.000 1.248 142 I HN 0.700 nan 8.210 nan 0.000 0.424 143 S N 4.863 120.569 115.700 0.010 0.000 2.740 143 S HA 0.674 5.118 4.470 -0.043 0.000 0.300 143 S C 0.836 175.444 174.600 0.013 0.000 1.147 143 S CA -0.123 58.084 58.200 0.012 0.000 0.871 143 S CB 1.384 64.583 63.200 -0.002 0.000 1.173 143 S HN 0.843 nan 8.310 nan 0.000 0.510 144 A N 0.971 123.802 122.820 0.017 0.000 1.948 144 A HA -0.033 4.261 4.320 -0.043 0.000 0.220 144 A C 2.042 179.618 177.584 -0.012 0.000 1.177 144 A CA 2.517 54.565 52.037 0.020 0.000 0.636 144 A CB -1.946 17.067 19.000 0.021 0.000 0.815 144 A HN 0.889 nan 8.150 nan 0.000 0.449 145 T N 0.141 114.677 114.554 -0.031 0.000 2.867 145 T HA -0.098 4.226 4.350 -0.043 0.000 0.268 145 T C 1.366 176.003 174.700 -0.106 0.000 1.057 145 T CA 1.296 63.358 62.100 -0.062 0.000 1.136 145 T CB -0.373 68.461 68.868 -0.056 0.000 0.874 145 T HN 0.500 nan 8.240 nan 0.000 0.466 146 D N 1.119 121.460 120.400 -0.099 0.000 2.144 146 D HA -0.028 4.586 4.640 -0.043 0.000 0.199 146 D C 1.970 178.114 176.300 -0.259 0.000 0.984 146 D CA 0.851 54.754 54.000 -0.162 0.000 0.834 146 D CB -0.208 40.539 40.800 -0.089 0.000 0.955 146 D HN 0.406 nan 8.370 nan 0.000 0.465 147 I N 1.059 121.557 120.570 -0.120 0.000 2.233 147 I HA -0.203 3.941 4.170 -0.043 0.000 0.243 147 I C 2.604 178.653 176.117 -0.113 0.000 1.093 147 I CA 1.405 62.682 61.300 -0.037 0.000 1.380 147 I CB -0.492 37.559 38.000 0.085 0.000 1.067 147 I HN 0.030 nan 8.210 nan 0.000 0.413 148 T N -0.939 113.548 114.554 -0.112 0.000 2.867 148 T HA -0.209 4.115 4.350 -0.043 0.000 0.268 148 T C 1.984 176.533 174.700 -0.252 0.000 1.057 148 T CA 1.051 63.063 62.100 -0.146 0.000 1.136 148 T CB -0.410 68.391 68.868 -0.111 0.000 0.874 148 T HN 0.274 nan 8.240 nan 0.000 0.466 149 R N 1.278 121.594 120.500 -0.306 0.000 2.073 149 R HA 0.022 4.336 4.340 -0.043 0.000 0.234 149 R C 2.836 178.810 176.300 -0.543 0.000 1.134 149 R CA 1.617 57.511 56.100 -0.344 0.000 0.952 149 R CB -1.031 29.087 30.300 -0.304 0.000 0.850 149 R HN 0.502 nan 8.270 nan 0.000 0.433 150 G N -0.611 107.585 108.800 -1.006 0.000 2.442 150 G HA2 -0.237 3.697 3.960 -0.043 0.000 0.219 150 G HA3 -0.237 3.697 3.960 -0.043 0.000 0.219 150 G C 1.459 175.774 174.900 -0.975 0.000 1.141 150 G CA 0.779 44.875 45.100 -1.674 0.000 0.763 150 G HN 0.526 nan 8.290 nan 0.000 0.554 151 G N 0.544 109.004 108.800 -0.566 0.000 2.450 151 G HA2 -0.219 3.715 3.960 -0.043 0.000 0.220 151 G HA3 -0.219 3.715 3.960 -0.043 0.000 0.220 151 G C 1.853 176.672 174.900 -0.135 0.000 1.130 151 G CA 1.186 46.207 45.100 -0.132 0.000 0.760 151 G HN 0.489 nan 8.290 nan 0.000 0.557 152 R N 0.395 120.777 120.500 -0.197 0.000 2.090 152 R HA 0.162 4.476 4.340 -0.043 0.000 0.228 152 R C 2.439 178.693 176.300 -0.076 0.000 1.110 152 R CA 0.852 56.870 56.100 -0.136 0.000 0.973 152 R CB -0.625 29.589 30.300 -0.144 0.000 0.869 152 R HN 0.388 nan 8.270 nan 0.000 0.440 153 L N 0.172 121.329 121.223 -0.111 0.000 2.201 153 L HA 0.004 4.318 4.340 -0.043 0.000 0.212 153 L C 1.228 178.169 176.870 0.120 0.000 1.105 153 L CA 0.493 55.329 54.840 -0.008 0.000 0.775 153 L CB -0.614 41.393 42.059 -0.086 0.000 0.913 153 L HN 0.118 nan 8.230 nan 0.000 0.440 154 S N -0.695 115.052 115.700 0.079 0.000 2.558 154 S HA -0.058 4.386 4.470 -0.043 0.000 0.288 154 S C 0.986 175.751 174.600 0.274 0.000 1.318 154 S CA -0.161 58.135 58.200 0.160 0.000 1.056 154 S CB 0.196 63.492 63.200 0.159 0.000 0.853 154 S HN 0.311 nan 8.310 nan 0.000 0.505 155 H N 1.766 120.874 119.070 0.064 0.000 2.529 155 H HA 0.203 4.732 4.556 -0.045 0.000 0.277 155 H C 0.508 175.880 175.328 0.073 0.000 1.004 155 H CA -0.212 55.884 56.048 0.079 0.000 1.167 155 H CB 0.466 30.293 29.762 0.108 0.000 1.445 155 H HN 0.459 nan 8.280 nan 0.000 0.554 156 S N 0.371 116.179 115.700 0.180 0.000 2.565 156 S HA 0.092 4.536 4.470 -0.043 0.000 0.290 156 S C 1.328 176.008 174.600 0.132 0.000 1.150 156 S CA -0.572 57.713 58.200 0.143 0.000 1.058 156 S CB 2.066 65.348 63.200 0.137 0.000 1.032 156 S HN 0.134 nan 8.310 nan 0.000 0.510 157 V N 5.124 125.115 119.914 0.128 0.000 2.759 157 V HA 0.020 4.114 4.120 -0.043 0.000 0.256 157 V C 2.160 178.395 176.094 0.236 0.000 1.080 157 V CA 1.739 64.129 62.300 0.151 0.000 1.101 157 V CB -0.607 31.296 31.823 0.132 0.000 0.698 157 V HN 0.897 nan 8.190 nan 0.000 0.477 158 R N -0.121 120.508 120.500 0.215 0.000 2.307 158 R HA 0.117 4.431 4.340 -0.043 0.000 0.199 158 R C 0.779 177.260 176.300 0.302 0.000 1.000 158 R CA 0.158 56.414 56.100 0.261 0.000 1.023 158 R CB -0.043 30.358 30.300 0.168 0.000 0.908 158 R HN 0.438 nan 8.270 nan 0.000 0.473 159 K N 0.801 121.342 120.400 0.235 0.000 3.071 159 K HA -0.142 4.152 4.320 -0.043 0.000 0.265 159 K C -0.527 176.260 176.600 0.311 0.000 1.060 159 K CA 1.040 57.456 56.287 0.215 0.000 0.767 159 K CB -1.931 30.658 32.500 0.149 0.000 1.241 159 K HN 0.372 nan 8.250 nan 0.000 0.486 160 T N -0.311 114.399 114.554 0.259 0.000 2.869 160 T HA 0.531 4.855 4.350 -0.043 0.000 0.295 160 T C 0.170 175.056 174.700 0.309 0.000 0.987 160 T CA -0.579 61.664 62.100 0.239 0.000 1.109 160 T CB 1.031 69.981 68.868 0.137 0.000 0.932 160 T HN 0.432 nan 8.240 nan 0.000 0.518 161 W N -0.086 121.270 121.300 0.094 0.000 3.066 161 W HA 0.558 5.201 4.660 -0.028 0.000 0.330 161 W C -2.015 174.584 176.519 0.133 0.000 1.253 161 W CA -1.078 56.299 57.345 0.055 0.000 1.187 161 W CB 0.694 30.157 29.460 0.006 0.000 1.434 161 W HN 0.591 nan 8.180 nan 0.000 0.572 162 T N 2.756 117.414 114.554 0.173 0.000 2.841 162 T HA 0.487 4.811 4.350 -0.043 0.000 0.283 162 T C -1.065 173.729 174.700 0.158 0.000 1.000 162 T CA -0.532 61.586 62.100 0.030 0.000 0.977 162 T CB 1.968 70.877 68.868 0.069 0.000 0.979 162 T HN 0.365 nan 8.240 nan 0.000 0.446 163 L N 3.428 124.686 121.223 0.057 0.000 2.282 163 L HA 0.812 5.126 4.340 -0.043 0.000 0.288 163 L C -0.376 176.569 176.870 0.126 0.000 1.033 163 L CA -0.453 54.500 54.840 0.188 0.000 0.807 163 L CB 0.574 42.748 42.059 0.192 0.000 1.209 163 L HN 0.770 nan 8.230 nan 0.000 0.423 164 A N 3.448 126.366 122.820 0.164 0.000 2.330 164 A HA 0.826 5.120 4.320 -0.043 0.000 0.327 164 A C -0.330 177.326 177.584 0.120 0.000 1.155 164 A CA -0.339 51.777 52.037 0.131 0.000 0.803 164 A CB 1.355 20.492 19.000 0.227 0.000 1.208 164 A HN 0.704 nan 8.150 nan 0.000 0.477 165 T N 0.375 114.949 114.554 0.034 0.000 2.816 165 T HA 0.565 4.889 4.350 -0.043 0.000 0.299 165 T C -1.629 173.076 174.700 0.009 0.000 1.230 165 T CA -0.263 61.843 62.100 0.010 0.000 1.007 165 T CB 1.400 70.220 68.868 -0.079 0.000 1.289 165 T HN 0.740 nan 8.240 nan 0.000 0.508 166 V N 3.612 123.551 119.914 0.041 0.000 2.409 166 V HA 0.496 4.590 4.120 -0.043 0.000 0.291 166 V C -0.594 175.503 176.094 0.004 0.000 1.020 166 V CA -0.932 61.379 62.300 0.018 0.000 0.848 166 V CB 1.412 33.275 31.823 0.067 0.000 0.990 166 V HN 0.692 nan 8.190 nan 0.000 0.430 167 L N 5.014 126.227 121.223 -0.015 0.000 2.410 167 L HA 0.326 4.640 4.340 -0.043 0.000 0.273 167 L C 1.693 178.566 176.870 0.005 0.000 1.144 167 L CA 0.598 55.430 54.840 -0.012 0.000 0.863 167 L CB 0.127 42.174 42.059 -0.021 0.000 1.140 167 L HN 0.685 nan 8.230 nan 0.000 0.463 168 R N 2.380 122.886 120.500 0.009 0.000 2.091 168 R HA -0.215 4.099 4.340 -0.043 0.000 0.238 168 R C 1.851 178.162 176.300 0.018 0.000 1.136 168 R CA 2.008 58.120 56.100 0.020 0.000 0.959 168 R CB 0.015 30.326 30.300 0.019 0.000 0.856 168 R HN 0.838 nan 8.270 nan 0.000 0.437 169 Q N -0.204 119.602 119.800 0.010 0.000 2.030 169 Q HA -0.175 4.139 4.340 -0.043 0.000 0.204 169 Q C 1.581 177.588 176.000 0.012 0.000 0.986 169 Q CA 2.668 58.477 55.803 0.010 0.000 0.843 169 Q CB -0.071 28.669 28.738 0.004 0.000 0.904 169 Q HN 0.537 nan 8.270 nan 0.000 0.420 170 T N -4.775 109.783 114.554 0.008 0.000 3.037 170 T HA 0.302 4.626 4.350 -0.043 0.000 0.252 170 T C 1.362 176.070 174.700 0.014 0.000 1.073 170 T CA 0.571 62.676 62.100 0.009 0.000 1.091 170 T CB 0.417 69.285 68.868 0.000 0.000 0.935 170 T HN 0.601 nan 8.240 nan 0.000 0.488 171 G N 1.729 110.538 108.800 0.016 0.000 2.175 171 G HA2 -0.317 3.617 3.960 -0.043 0.000 0.265 171 G HA3 -0.317 3.617 3.960 -0.043 0.000 0.265 171 G C -0.128 174.773 174.900 0.002 0.000 0.979 171 G CA 0.434 45.547 45.100 0.021 0.000 0.663 171 G HN 0.879 nan 8.290 nan 0.000 0.533 172 E N 0.356 120.548 120.200 -0.014 0.000 2.415 172 E HA 0.313 4.637 4.350 -0.043 0.000 0.263 172 E C 0.660 177.207 176.600 -0.088 0.000 0.995 172 E CA -0.436 55.940 56.400 -0.040 0.000 0.915 172 E CB 0.539 30.213 29.700 -0.043 0.000 0.951 172 E HN 0.139 nan 8.360 nan 0.000 0.449 173 V N 5.153 124.967 119.914 -0.166 0.000 2.572 173 V HA 0.067 4.161 4.120 -0.043 0.000 0.291 173 V C 0.061 175.941 176.094 -0.356 0.000 1.039 173 V CA -0.121 61.983 62.300 -0.327 0.000 1.055 173 V CB 1.209 32.629 31.823 -0.671 0.000 0.969 173 V HN 0.437 nan 8.190 nan 0.000 0.482 174 V N 6.978 126.736 119.914 -0.261 0.000 2.483 174 V HA 0.461 4.555 4.120 -0.043 0.000 0.297 174 V C -0.282 175.699 176.094 -0.189 0.000 1.027 174 V CA -0.478 61.699 62.300 -0.206 0.000 0.855 174 V CB 1.738 33.489 31.823 -0.120 0.000 0.995 174 V HN 0.622 nan 8.190 nan 0.000 0.424 175 L N 6.107 127.211 121.223 -0.199 0.000 2.313 175 L HA 0.627 4.941 4.340 -0.043 0.000 0.283 175 L C -0.744 176.048 176.870 -0.129 0.000 1.013 175 L CA -0.470 54.287 54.840 -0.138 0.000 0.816 175 L CB 1.695 43.666 42.059 -0.147 0.000 1.236 175 L HN 0.397 nan 8.230 nan 0.000 0.419 176 L N 2.540 123.689 121.223 -0.123 0.000 2.329 176 L HA 0.682 4.996 4.340 -0.043 0.000 0.279 176 L C 0.402 177.078 176.870 -0.323 0.000 1.014 176 L CA -0.576 54.115 54.840 -0.248 0.000 0.814 176 L CB 1.885 43.783 42.059 -0.269 0.000 1.257 176 L HN 0.634 nan 8.230 nan 0.000 0.424 177 G N 1.923 110.467 108.800 -0.426 0.000 2.379 177 G HA2 0.693 4.627 3.960 -0.043 0.000 0.327 177 G HA3 0.693 4.627 3.960 -0.043 0.000 0.327 177 G C -1.292 173.255 174.900 -0.587 0.000 1.145 177 G CA -0.204 44.674 45.100 -0.370 0.000 0.905 177 G HN 0.263 nan 8.290 nan 0.000 0.466 178 F N 0.378 120.028 119.950 -0.501 0.000 2.561 178 F HA 0.833 5.344 4.527 -0.025 0.000 0.321 178 F C 0.661 176.356 175.800 -0.175 0.000 1.065 178 F CA -0.487 57.262 58.000 -0.417 0.000 0.934 178 F CB 2.997 41.536 39.000 -0.768 0.000 1.215 178 F HN 0.761 nan 8.300 nan 0.000 0.471 179 G N 0.103 109.016 108.800 0.187 0.000 2.703 179 G HA2 0.331 4.265 3.960 -0.043 0.000 0.294 179 G HA3 0.331 4.265 3.960 -0.043 0.000 0.294 179 G C -2.549 172.538 174.900 0.311 0.000 1.451 179 G CA -0.842 44.398 45.100 0.233 0.000 0.869 179 G HN 0.583 nan 8.290 nan 0.000 0.516 180 W N 1.857 123.229 121.300 0.121 0.000 2.216 180 W HA 0.594 5.231 4.660 -0.038 0.000 0.326 180 W C 0.138 176.695 176.519 0.064 0.000 1.319 180 W CA -0.666 56.737 57.345 0.097 0.000 1.213 180 W CB 1.004 30.514 29.460 0.085 0.000 1.171 180 W HN 0.757 nan 8.180 nan 0.000 0.557 181 A N 7.226 130.049 122.820 0.006 0.000 2.267 181 A HA 0.512 4.806 4.320 -0.043 0.000 0.315 181 A C -0.143 177.214 177.584 -0.378 0.000 1.297 181 A CA -0.820 51.124 52.037 -0.155 0.000 0.865 181 A CB 0.376 19.365 19.000 -0.018 0.000 1.165 181 A HN 0.681 nan 8.150 nan 0.000 0.513 182 R N 3.138 123.342 120.500 -0.493 0.000 4.138 182 R HA 0.257 4.571 4.340 -0.043 0.000 0.206 182 R C -0.281 175.885 176.300 -0.223 0.000 1.667 182 R CA -0.066 55.750 56.100 -0.474 0.000 1.481 182 R CB -0.334 29.622 30.300 -0.575 0.000 1.388 182 R HN 0.690 nan 8.270 nan 0.000 0.776 183 L N 0.000 121.140 121.223 -0.139 0.000 2.949 183 L HA 0.000 4.314 4.340 -0.043 0.000 0.249 183 L CA 0.000 54.792 54.840 -0.079 0.000 0.813 183 L CB 0.000 42.033 42.059 -0.044 0.000 0.961 183 L HN 0.000 nan 8.230 nan 0.000 0.502